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Z1091541512 structure

Z1091541512 structure

Z1091541512

Iupac Name：1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea

CAS No.：900573-88-8

Molecular Weight：466.3

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1. Names and Identifiers

1.1 Name: Z1091541512
1.2 Synonyms: MCULE-6392070716 MOLPORT-020-152-275 n-[2-methyl-4-(1-phenylethoxy)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide n-[2-methyl-4-(1-phenylethoxy)phenyl]-6-oxo-1h-pyridazine-3-carboxamide

1.3 CAS No.: 900573-88-8

1.4 CID: 11691242

1.5 Molecular Formula: C₂₀H₂₃N₃O₄ (isomer)

1.6 Inchi: InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)

1.7 InChkey: ZXBFYBLSJMEBEP-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N

1.9 Isomers Smiles: COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N

2. Computational chemical data

Molecular Weight：466.3g/mol
Molecular Formula：C_₂₀H_₂₃N_₃O_₄
Compound Is Canonicalized：True
XLogP3-AA：3.4
Exact Mass：465.08004
Monoisotopic Mass：465.08004
Complexity：582
Rotatable Bond Count：5
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：94.2
Heavy Atom Count：30
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

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