2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C21H17N3O — CID 137091050

About 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 137091050) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 137091050
• Molecular Formula: C21H17N3O
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.14
• IUPAC Name: 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(C#Cc3ccccc3)cc2)nc2c1CNCC2
• InChI: InChI=1S/C21H17N3O/c25-21-18-14-22-13-12-19(18)23-20(24-21)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,22H,12-14H2,(H,23,24,25)
• InChIKey: BVHFZCGWZJJXIU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 137091050) is 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C#Cc3ccccc3)cc2)nc2c1CNCC2.

What is the InChIKey of 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is BVHFZCGWZJJXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c25-21-18-14-22-13-12-19(18)23-20(24-21)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,22H,12-14H2,(H,23,24,25).

What are the key properties of 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?

2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.39 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137091050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).