N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide

C31H33ClN4O4 — CID 174323900

About N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide

N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide (PubChem CID 174323900) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
• PubChem CID: 174323900
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
• SMILES: Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(NC(=O)C4CCCCC4)cc3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C31H33ClN4O4/c1-21-10-12-23(13-11-21)16-19-26(37)34-27-28(32)36(31(40)35(2)30(27)39)20-6-7-22-14-17-25(18-15-22)33-29(38)24-8-4-3-5-9-24/h10-15,17-18,24H,3-5,8-9,16,19-20H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: XGKSDABHZJIRRN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide (CID 174323900) is N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(NC(=O)C4CCCCC4)cc3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide?

The InChIKey is XGKSDABHZJIRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-21-10-12-23(13-11-21)16-19-26(37)34-27-28(32)36(31(40)35(2)30(27)39)20-6-7-22-14-17-25(18-15-22)33-29(38)24-8-4-3-5-9-24/h10-15,17-18,24H,3-5,8-9,16,19-20H2,1-2H3,(H,33,38)(H,34,37).

What are the key properties of N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide?

N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide has a molecular weight of 561.08 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 174323900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).