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

C19H18ClN3O2S — CID 24912728

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

4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24912728) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• PubChem CID: 24912728
• Molecular Formula: C19H18ClN3O2S
• Molecular Weight: 387.89 g/mol
• Exact Mass: 387.08
• IUPAC Name: 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• SMILES: CSc1ncc2c(n1)CCN(Cc1c(Cl)c3cc(C)ccc3oc1=O)C2
• InChI: InChI=1S/C19H18ClN3O2S/c1-11-3-4-16-13(7-11)17(20)14(18(24)25-16)10-23-6-5-15-12(9-23)8-21-19(22-15)26-2/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: MOHWGYMNGXBJCO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 59.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.89
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24912728) is 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

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

The canonical SMILES for 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is CSc1ncc2c(n1)CCN(Cc1c(Cl)c3cc(C)ccc3oc1=O)C2.

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

The InChIKey is MOHWGYMNGXBJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11-3-4-16-13(7-11)17(20)14(18(24)25-16)10-23-6-5-15-12(9-23)8-21-19(22-15)26-2/h3-4,7-8H,5-6,9-10H2,1-2H3.

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

4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 387.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24912728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).