2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

C19H19N3O2S — CID 135423599

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(C)c(C)c3)nc2n1
InChIInChI=1S/C19H19N3O2S/c1-10-5-6-14(8-11(10)2)15(23)9-25-19-21-17-16(18(24)22-19)12(3)7-13(4)20-17/h5-8H,9H2,1-4H3,(H,20,21,22,24)
InChIKeyHDNNLQLIOWDQCM-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.53
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135423599) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135423599
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(C)c(C)c3)nc2n1
InChIInChI=1S/C19H19N3O2S/c1-10-5-6-14(8-11(10)2)15(23)9-25-19-21-17-16(18(24)22-19)12(3)7-13(4)20-17/h5-8H,9H2,1-4H3,(H,20,21,22,24)
InChIKeyHDNNLQLIOWDQCM-UHFFFAOYSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(piperidin-1-yl)ethan-1-one
CID 135412573
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
7-Methyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one
CID 5468780
5,7-Dimethyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one
CID 5468781
7-Methyl-2-m-tolyl-1H-[1,8]naphthyridin-4-one
CID 5468782
2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 1213138
2-[(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-N-phenylacetamide
CID 1949422
2-(4-Oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 3493227
2-(5-Hydroxy-7-phenyl-[1,8]naphthyridin-2-yl)-acetamide
CID 44333467
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-1H-pyrido[2,3-d]pyrimidin-4-one
CID 135433270

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135423599) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(C)c(C)c3)nc2n1.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HDNNLQLIOWDQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-10-5-6-14(8-11(10)2)15(23)9-25-19-21-17-16(18(24)22-19)12(3)7-13(4)20-17/h5-8H,9H2,1-4H3,(H,20,21,22,24).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135423599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).