N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

C27H24ClN5O3 — CID 170646828

About N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 170646828) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
• PubChem CID: 170646828
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
• SMILES: COc1c(C(=O)Nc2cccnc2Cl)nc(N2CCc3ccccc3C2c2ccccc2)n(C)c1=O
• InChI: InChI=1S/C27H24ClN5O3/c1-32-26(35)23(36-2)21(25(34)30-20-13-8-15-29-24(20)28)31-27(32)33-16-14-17-9-6-7-12-19(17)22(33)18-10-4-3-5-11-18/h3-13,15,22H,14,16H2,1-2H3,(H,30,34)
• InChIKey: BDCIIXATKRCMGT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 170646828) is N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is COc1c(C(=O)Nc2cccnc2Cl)nc(N2CCc3ccccc3C2c2ccccc2)n(C)c1=O.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?

The InChIKey is BDCIIXATKRCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-32-26(35)23(36-2)21(25(34)30-20-13-8-15-29-24(20)28)31-27(32)33-16-14-17-9-6-7-12-19(17)22(33)18-10-4-3-5-11-18/h3-13,15,22H,14,16H2,1-2H3,(H,30,34).

What are the key properties of N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?

N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 170646828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).