2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

C18H20N4O — CID 135917648

About 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 135917648) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 135917648
• Molecular Formula: C18H20N4O
• Molecular Weight: 308.38 g/mol
• Exact Mass: 308.16
• IUPAC Name: 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccccc1C#N)CC2
• InChI: InChI=1S/C18H20N4O/c1-12(2)17-20-16-7-8-22(11-15(16)18(23)21-17)10-14-6-4-3-5-13(14)9-19/h3-6,12H,7-8,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: DVDRWUBTTRXFOB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.38
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The IUPAC name of 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 135917648) is 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

What is the SMILES notation for 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The canonical SMILES for 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccccc1C#N)CC2.

What is the InChIKey of 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

The InChIKey is DVDRWUBTTRXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12(2)17-20-16-7-8-22(11-15(16)18(23)21-17)10-14-6-4-3-5-13(14)9-19/h3-6,12H,7-8,10-11H2,1-2H3,(H,20,21,23).

What are the key properties of 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?

2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 135917648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).