6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C25H25N3O2S — CID 22509029

About 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509029) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 22509029
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(C#CCN2CCc3ncn(Cc4ccc(SC)cc4)c(=O)c3C2)cc1
• InChI: InChI=1S/C25H25N3O2S/c1-30-21-9-5-19(6-10-21)4-3-14-27-15-13-24-23(17-27)25(29)28(18-26-24)16-20-7-11-22(31-2)12-8-20/h5-12,18H,13-17H2,1-2H3
• InChIKey: UQBYKHPAVWKKIW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 22509029) is 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1ccc(C#CCN2CCc3ncn(Cc4ccc(SC)cc4)c(=O)c3C2)cc1.

What is the InChIKey of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is UQBYKHPAVWKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-30-21-9-5-19(6-10-21)4-3-14-27-15-13-24-23(17-27)25(29)28(18-26-24)16-20-7-11-22(31-2)12-8-20/h5-12,18H,13-17H2,1-2H3.

What are the key properties of 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-[(4-methylsulfanylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).