2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C31H32N4O — CID 57460202

About 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460202) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
• PubChem CID: 57460202
• Molecular Formula: C31H32N4O
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.26
• IUPAC Name: 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
• SMILES: CCCCc1nc(C)n(Cc2ccc(CC)nc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
• InChI: InChI=1S/C31H32N4O/c1-4-6-11-30-29(18-23-12-15-25(16-13-23)28-10-8-7-9-26(28)19-32)31(36)35(22(3)34-30)21-24-14-17-27(5-2)33-20-24/h7-10,12-17,20H,4-6,11,18,21H2,1-3H3
• InChIKey: MSTMRZHUOGQTRT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 71.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460202) is 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(Cc2ccc(CC)nc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.

What is the InChIKey of 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

The InChIKey is MSTMRZHUOGQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c1-4-6-11-30-29(18-23-12-15-25(16-13-23)28-10-8-7-9-26(28)19-32)31(36)35(22(3)34-30)21-24-14-17-27(5-2)33-20-24/h7-10,12-17,20H,4-6,11,18,21H2,1-3H3.

What are the key properties of 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?

2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 476.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).