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

C24H25N5O — CID 135945361

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

3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (PubChem CID 135945361) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• PubChem CID: 135945361
• Molecular Formula: C24H25N5O
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.21
• IUPAC Name: 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• SMILES: CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3cccc(C#N)c3)nc1)CC2
• InChI: InChI=1S/C24H25N5O/c1-24(2,3)23-27-21-9-10-29(15-19(21)22(30)28-23)14-17-7-8-20(26-13-17)18-6-4-5-16(11-18)12-25/h4-8,11,13H,9-10,14-15H2,1-3H3,(H,27,28,30)
• InChIKey: HWPVHWQZMSFBGO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (CID 135945361) is 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

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

The canonical SMILES for 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3cccc(C#N)c3)nc1)CC2.

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

The InChIKey is HWPVHWQZMSFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-24(2,3)23-27-21-9-10-29(15-19(21)22(30)28-23)14-17-7-8-20(26-13-17)18-6-4-5-16(11-18)12-25/h4-8,11,13H,9-10,14-15H2,1-3H3,(H,27,28,30).

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

3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 135945361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).