2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C62H67N13O4 — CID 87118850

About 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 87118850) has the molecular formula C62H67N13O4 and a molecular weight of 1058.30 g/mol. Its IUPAC name is 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 87118850
• Molecular Formula: C62H67N13O4
• Molecular Weight: 1058.30 g/mol
• Exact Mass: 1057.54
• IUPAC Name: 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCOc1cnc(-n2c(C)nc(CCCC)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)nc1.CCCCOc1cnc(-n2c(C)nc(CCCC)c(Cc3ccc(-c4ccccc4C#N)cc3)c2=O)nc1
• InChI: InChI=1S/C31H34N8O2.C31H33N5O2/c1-4-6-12-28-27(30(40)39(21(3)34-28)31-32-19-24(20-33-31)41-17-7-5-2)18-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-35-37-38-36-29;1-4-6-12-29-28(18-23-13-15-24(16-14-23)27-11-9-8-10-25(27)19-32)30(37)36(22(3)35-29)31-33-20-26(21-34-31)38-17-7-5-2/h8-11,13-16,19-20H,4-7,12,17-18H2,1-3H3,(H,35,36,37,38);8-11,13-16,20-21H,4-7,12,17-18H2,1-3H3
• InChIKey: XIJFMONFJOTKRB-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 218.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.30
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 87118850) is 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCOc1cnc(-n2c(C)nc(CCCC)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)nc1.CCCCOc1cnc(-n2c(C)nc(CCCC)c(Cc3ccc(-c4ccccc4C#N)cc3)c2=O)nc1.

What is the InChIKey of 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The InChIKey is XIJFMONFJOTKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2.C31H33N5O2/c1-4-6-12-28-27(30(40)39(21(3)34-28)31-32-19-24(20-33-31)41-17-7-5-2)18-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-35-37-38-36-29;1-4-6-12-29-28(18-23-13-15-24(16-14-23)27-11-9-8-10-25(27)19-32)30(37)36(22(3)35-29)31-33-20-26(21-34-31)38-17-7-5-2/h8-11,13-16,19-20H,4-7,12,17-18H2,1-3H3,(H,35,36,37,38);8-11,13-16,20-21H,4-7,12,17-18H2,1-3H3.

What are the key properties of 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 1058.30 g/mol, XLogP of 11.27, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 87118850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).