1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H37N5O — CID 159405437

About 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 159405437) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 159405437
• Molecular Formula: C31H37N5O
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.30
• IUPAC Name: 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1cccc(C)c1N1Cc2cnc(Cc3ccc(C4CCN(C)CC4)cc3)nc2N(C2CCC2)C1=O
• InChI: InChI=1S/C31H37N5O/c1-21-6-4-7-22(2)29(21)35-20-26-19-32-28(33-30(26)36(31(35)37)27-8-5-9-27)18-23-10-12-24(13-11-23)25-14-16-34(3)17-15-25/h4,6-7,10-13,19,25,27H,5,8-9,14-18,20H2,1-3H3
• InChIKey: BRVMZGXUJSUCGA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 52.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 159405437) is 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1cccc(C)c1N1Cc2cnc(Cc3ccc(C4CCN(C)CC4)cc3)nc2N(C2CCC2)C1=O.

What is the InChIKey of 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is BRVMZGXUJSUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-21-6-4-7-22(2)29(21)35-20-26-19-32-28(33-30(26)36(31(35)37)27-8-5-9-27)18-23-10-12-24(13-11-23)25-14-16-34(3)17-15-25/h4,6-7,10-13,19,25,27H,5,8-9,14-18,20H2,1-3H3.

What are the key properties of 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 495.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 159405437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).