5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C25H22N2O2S — CID 135446848

IUPAC5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C25H22N2O2S/c1-16-10-12-19(13-11-16)23(28)15-30-25-26-22(17(2)24(29)27-25)14-20-8-5-7-18-6-3-4-9-21(18)20/h3-13H,14-15H2,1-2H3,(H,26,27,29)
InChIKeyMSQUYQPJLHLJAK-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.11
Rot. Bonds6

About 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135446848) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135446848
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C25H22N2O2S/c1-16-10-12-19(13-11-16)23(28)15-30-25-26-22(17(2)24(29)27-25)14-20-8-5-7-18-6-3-4-9-21(18)20/h3-13H,14-15H2,1-2H3,(H,26,27,29)
InChIKeyMSQUYQPJLHLJAK-UHFFFAOYSA-N
XLogP5.11
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 135412420
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
2-(allylthio)-6-methyl-5-(1-naphthylmethyl)-4(3H)-pyrimidinone
CID 135433286
thio-DABO 11a
CID 135402801
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)propyl]-3,4-dihydropyrimidin-4-one
CID 135402748
5-methyl-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402799

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135446848) is 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is MSQUYQPJLHLJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16-10-12-19(13-11-16)23(28)15-30-25-26-22(17(2)24(29)27-25)14-20-8-5-7-18-6-3-4-9-21(18)20/h3-13H,14-15H2,1-2H3,(H,26,27,29).
What are the key properties of 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 414.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).