1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

C27H28F2N6O2 — CID 67477954

About 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67477954) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67477954
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(C)CCCNc1ccnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C27H28F2N6O2/c1-34(2)11-3-9-31-25-8-10-32-24-7-5-18(12-20(24)25)14-33-26(36)21-15-30-17-35(27(21)37)16-19-4-6-22(28)23(29)13-19/h4-8,10,12-13,15,17H,3,9,11,14,16H2,1-2H3,(H,31,32)(H,33,36)
• InChIKey: NQPJDNOQRGWEFJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (CID 67477954) is 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCCNc1ccnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is NQPJDNOQRGWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-34(2)11-3-9-31-25-8-10-32-24-7-5-18(12-20(24)25)14-33-26(36)21-15-30-17-35(27(21)37)16-19-4-6-22(28)23(29)13-19/h4-8,10,12-13,15,17H,3,9,11,14,16H2,1-2H3,(H,31,32)(H,33,36).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).