2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

C16H16N4S — CID 24929300

About 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 24929300) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 24929300
• Molecular Formula: C16H16N4S
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.11
• IUPAC Name: 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: CSc1ncc2c(n1)CCN(Cc1ccccc1C#N)C2
• InChI: InChI=1S/C16H16N4S/c1-21-16-18-9-14-11-20(7-6-15(14)19-16)10-13-5-3-2-4-12(13)8-17/h2-5,9H,6-7,10-11H2,1H3
• InChIKey: GVNCQYRKEDFZFT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 52.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.40
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 24929300) is 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

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

The canonical SMILES for 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is CSc1ncc2c(n1)CCN(Cc1ccccc1C#N)C2.

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

The InChIKey is GVNCQYRKEDFZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-21-16-18-9-14-11-20(7-6-15(14)19-16)10-13-5-3-2-4-12(13)8-17/h2-5,9H,6-7,10-11H2,1H3.

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

2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 296.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 24929300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).