1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid

C31H31Cl2N5O6 — CID 175260187

About 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid

1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 175260187) has the molecular formula C31H31Cl2N5O6 and a molecular weight of 640.52 g/mol. Its IUPAC name is 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
• PubChem CID: 175260187
• Molecular Formula: C31H31Cl2N5O6
• Molecular Weight: 640.52 g/mol
• Exact Mass: 639.17
• IUPAC Name: 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
• SMILES: COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CN1CC(C)(C(=O)O)C1
• InChI: InChI=1S/C31H31Cl2N5O6/c1-30(28(41)42)16-38(17-30)14-18-11-12-23(34-26(18)44-4)31(35-25(39)21-15-36(2)29(43)37(3)27(21)40)13-7-9-20(24(31)33)19-8-5-6-10-22(19)32/h5-13,15,24H,14,16-17H2,1-4H3,(H,35,39)(H,41,42)
• InChIKey: YVJWBDPKHBOKSJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 175260187) is 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid is COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CN1CC(C)(C(=O)O)C1.

What is the InChIKey of 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid?

The InChIKey is YVJWBDPKHBOKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O6/c1-30(28(41)42)16-38(17-30)14-18-11-12-23(34-26(18)44-4)31(35-25(39)21-15-36(2)29(43)37(3)27(21)40)13-7-9-20(24(31)33)19-8-5-6-10-22(19)32/h5-13,15,24H,14,16-17H2,1-4H3,(H,35,39)(H,41,42).

What are the key properties of 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid?

1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 640.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 175260187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).