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

C26H26F2N6O3 — CID 67477819

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

1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67477819) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67477819
• Molecular Formula: C26H26F2N6O3
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(C)CCCOc1ncnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C26H26F2N6O3/c1-33(2)8-3-9-37-25-19-10-17(5-7-23(19)31-15-32-25)12-30-24(35)20-13-29-16-34(26(20)36)14-18-4-6-21(27)22(28)11-18/h4-7,10-11,13,15-16H,3,8-9,12,14H2,1-2H3,(H,30,35)
• InChIKey: CVUHXQCSQVNDIP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (CID 67477819) is 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCCOc1ncnc2ccc(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)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is CVUHXQCSQVNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-33(2)8-3-9-37-25-19-10-17(5-7-23(19)31-15-32-25)12-30-24(35)20-13-29-16-34(26(20)36)14-18-4-6-21(27)22(28)11-18/h4-7,10-11,13,15-16H,3,8-9,12,14H2,1-2H3,(H,30,35).

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

1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67477819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).