N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide

C31H31F3N6O4S — CID 66751868

About N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66751868) has the molecular formula C31H31F3N6O4S and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 66751868
• Molecular Formula: C31H31F3N6O4S
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.21
• IUPAC Name: N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCCCc1nc(C)n(-c2ncc(OCCCNS(=O)(=O)C(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
• InChI: InChI=1S/C31H31F3N6O4S/c1-3-4-10-28-27(17-22-11-13-23(14-12-22)26-9-6-5-8-24(26)18-35)29(41)40(21(2)39-28)30-36-19-25(20-37-30)44-16-7-15-38-45(42,43)31(32,33)34/h5-6,8-9,11-14,19-20,38H,3-4,7,10,15-17H2,1-2H3
• InChIKey: CQLFPZQSZCYKIU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide (CID 66751868) is N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide is CCCCc1nc(C)n(-c2ncc(OCCCNS(=O)(=O)C(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.

What is the InChIKey of N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is CQLFPZQSZCYKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4S/c1-3-4-10-28-27(17-22-11-13-23(14-12-22)26-9-6-5-8-24(26)18-35)29(41)40(21(2)39-28)30-36-19-25(20-37-30)44-16-7-15-38-45(42,43)31(32,33)34/h5-6,8-9,11-14,19-20,38H,3-4,7,10,15-17H2,1-2H3.

What are the key properties of N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide?

N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 640.69 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-butyl-5-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]pyrimidin-5-yl]oxypropyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).