8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C19H24N6O2S2 — CID 164926192

About 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926192) has the molecular formula C19H24N6O2S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164926192
• Molecular Formula: C19H24N6O2S2
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.14
• IUPAC Name: 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCOCc1cc2cnc(SC)nc2n(CCCSn2cnc(C3CC3)n2)c1=O
• InChI: InChI=1S/C19H24N6O2S2/c1-3-27-11-15-9-14-10-20-19(28-2)22-17(14)24(18(15)26)7-4-8-29-25-12-21-16(23-25)13-5-6-13/h9-10,12-13H,3-8,11H2,1-2H3
• InChIKey: BZJVYSSIQKQIIH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 87.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 164926192) is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CCOCc1cc2cnc(SC)nc2n(CCCSn2cnc(C3CC3)n2)c1=O.

What is the InChIKey of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BZJVYSSIQKQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S2/c1-3-27-11-15-9-14-10-20-19(28-2)22-17(14)24(18(15)26)7-4-8-29-25-12-21-16(23-25)13-5-6-13/h9-10,12-13H,3-8,11H2,1-2H3.

What are the key properties of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 432.58 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).