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

C19H16N6O — CID 135919056

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

3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 135919056) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 135919056
• Molecular Formula: C19H16N6O
• Molecular Weight: 344.38 g/mol
• Exact Mass: 344.14
• IUPAC Name: 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)c1
• InChI: InChI=1S/C19H16N6O/c20-7-13-2-1-3-14(6-13)10-25-5-4-17-16(11-25)19(26)24-18(23-17)15-8-21-12-22-9-15/h1-3,6,8-9,12H,4-5,10-11H2,(H,23,24,26)
• InChIKey: RTJHKHVDBWZQBN-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.38
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 135919056) is 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

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

The canonical SMILES for 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)c1.

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

The InChIKey is RTJHKHVDBWZQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c20-7-13-2-1-3-14(6-13)10-25-5-4-17-16(11-25)19(26)24-18(23-17)15-8-21-12-22-9-15/h1-3,6,8-9,12H,4-5,10-11H2,(H,23,24,26).

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

3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 344.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 135919056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).