N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C27H31ClN4O3S — CID 4618913

About N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 4618913) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 4618913
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: CCCCNC(=O)c1cccc(CSc2nc(Cl)cc(N3CCc4cc(OC)c(OC)cc4C3)n2)c1
• InChI: InChI=1S/C27H31ClN4O3S/c1-4-5-10-29-26(33)20-8-6-7-18(12-20)17-36-27-30-24(28)15-25(31-27)32-11-9-19-13-22(34-2)23(35-3)14-21(19)16-32/h6-8,12-15H,4-5,9-11,16-17H2,1-3H3,(H,29,33)
• InChIKey: VLEQXTYEBGPLCC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 4618913) is N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is CCCCNC(=O)c1cccc(CSc2nc(Cl)cc(N3CCc4cc(OC)c(OC)cc4C3)n2)c1.

What is the InChIKey of N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is VLEQXTYEBGPLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-4-5-10-29-26(33)20-8-6-7-18(12-20)17-36-27-30-24(28)15-25(31-27)32-11-9-19-13-22(34-2)23(35-3)14-21(19)16-32/h6-8,12-15H,4-5,9-11,16-17H2,1-3H3,(H,29,33).

What are the key properties of N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 527.09 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 4618913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).