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

C18H18N4O — CID 135919834

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

4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 135919834) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 135919834
• Molecular Formula: C18H18N4O
• Molecular Weight: 306.37 g/mol
• Exact Mass: 306.15
• IUPAC Name: 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)cc1
• InChI: InChI=1S/C18H18N4O/c19-9-12-1-3-13(4-2-12)10-22-8-7-16-15(11-22)18(23)21-17(20-16)14-5-6-14/h1-4,14H,5-8,10-11H2,(H,20,21,23)
• InChIKey: JTBYIIDCUKAOQG-UHFFFAOYSA-N
• XLogP: 2.08
• 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	306.37
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 135919834) is 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

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

The canonical SMILES for 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCc3nc(C4CC4)[nH]c(=O)c3C2)cc1.

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

The InChIKey is JTBYIIDCUKAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-9-12-1-3-13(4-2-12)10-22-8-7-16-15(11-22)18(23)21-17(20-16)14-5-6-14/h1-4,14H,5-8,10-11H2,(H,20,21,23).

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

4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 135919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).