3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C19H19N3OS — CID 929434

IUPAC3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)CCCC3
InChIInChI=1S/C19H19N3OS/c1-12-7-3-6-10-16(12)22-18(23)14-11-13-8-4-5-9-15(13)20-17(14)21-19(22)24-2/h3,6-7,10-11H,4-5,8-9H2,1-2H3
InChIKeyKHLKPFXWSYQPFH-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.69
Rot. Bonds2

About 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 929434) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID929434
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)CCCC3
InChIInChI=1S/C19H19N3OS/c1-12-7-3-6-10-16(12)22-18(23)14-11-13-8-4-5-9-15(13)20-17(14)21-19(22)24-2/h3,6-7,10-11H,4-5,8-9H2,1-2H3
InChIKeyKHLKPFXWSYQPFH-UHFFFAOYSA-N
XLogP3.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 929434) is 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)CCCC3.
What is the InChIKey of 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is KHLKPFXWSYQPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-12-7-3-6-10-16(12)22-18(23)14-11-13-8-4-5-9-15(13)20-17(14)21-19(22)24-2/h3,6-7,10-11H,4-5,8-9H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 337.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-methylsulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).