1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea

C29H24Cl2N6O7 — CID 11498291

IUPAC1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)NN3C(=O)C(Cl)C3c3ccccc3[N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C29H24Cl2N6O7/c1-42-22-12-16(13-23(43-2)26(22)44-3)20-14-19(15-8-10-17(30)11-9-15)32-28(33-20)34-29(39)35-36-25(24(31)27(36)38)18-6-4-5-7-21(18)37(40)41/h4-14,24-25H,1-3H3,(H2,32,33,34,35,39)
InChIKeyFEFDVNKJNOJQGH-UHFFFAOYSA-N
MW639.45 g/mol
LogP5.63
Rot. Bonds9

About 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea

1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea (PubChem CID 11498291) has the molecular formula C29H24Cl2N6O7 and a molecular weight of 639.45 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea
PubChem CID11498291
Molecular FormulaC29H24Cl2N6O7
Molecular Weight639.45 g/mol
Exact Mass638.11
IUPAC Name1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)NN3C(=O)C(Cl)C3c3ccccc3[N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C29H24Cl2N6O7/c1-42-22-12-16(13-23(43-2)26(22)44-3)20-14-19(15-8-10-17(30)11-9-15)32-28(33-20)34-29(39)35-36-25(24(31)27(36)38)18-6-4-5-7-21(18)37(40)41/h4-14,24-25H,1-3H3,(H2,32,33,34,35,39)
InChIKeyFEFDVNKJNOJQGH-UHFFFAOYSA-N
XLogP5.63
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.45
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]-3-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
CID 11679114
N-[4-(4-chlorophenyl)-6-phenylpyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 20896216
N-(3-chloro-2-oxo-4-phenylazetidin-1-yl)-3,4,5-trimethoxybenzamide
CID 3794828
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243
N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 62707296
2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575518
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
N-(5-chloro-2-pyridinyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 39753706
N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 62707150
2-(4-chlorophenyl)-N'-(3,4,5-trimethoxybenzoyl)quinoline-4-carbohydrazide
CID 24540316
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea (CID 11498291) is 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea is COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)NN3C(=O)C(Cl)C3c3ccccc3[N+](=O)[O-])n2)cc(OC)c1OC.
What is the InChIKey of 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea?
The InChIKey is FEFDVNKJNOJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O7/c1-42-22-12-16(13-23(43-2)26(22)44-3)20-14-19(15-8-10-17(30)11-9-15)32-28(33-20)34-29(39)35-36-25(24(31)27(36)38)18-6-4-5-7-21(18)37(40)41/h4-14,24-25H,1-3H3,(H2,32,33,34,35,39).
What are the key properties of 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea?
1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea has a molecular weight of 639.45 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]-3-[4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 11498291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).