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

C27H22Cl2N4O3 — CID 174324224

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

N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (PubChem CID 174324224) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• PubChem CID: 174324224
• Molecular Formula: C27H22Cl2N4O3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc4nc(Cl)ccc4c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C27H22Cl2N4O3/c1-17-5-7-18(8-6-17)10-14-23(34)31-24-25(29)33(27(36)32(2)26(24)35)15-3-4-19-9-12-21-20(16-19)11-13-22(28)30-21/h5-9,11-13,16H,10,14-15H2,1-2H3,(H,31,34)
• InChIKey: XDSXNELDNWZPQK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (CID 174324224) is N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

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

The canonical SMILES for N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc4nc(Cl)ccc4c3)c(=O)n(C)c2=O)cc1.

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

The InChIKey is XDSXNELDNWZPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-17-5-7-18(8-6-17)10-14-23(34)31-24-25(29)33(27(36)32(2)26(24)35)15-3-4-19-9-12-21-20(16-19)11-13-22(28)30-21/h5-9,11-13,16H,10,14-15H2,1-2H3,(H,31,34).

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

N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 521.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 174324224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).