4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C13H14N2OS — CID 137025492

IUPAC4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(C)c(C)c2)cc(=O)[nH]1
InChIInChI=1S/C13H14N2OS/c1-8-4-5-10(6-9(8)2)11-7-12(16)15-13(14-11)17-3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyXVCPBECLUPCBCF-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.78
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137025492) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137025492
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(C)c(C)c2)cc(=O)[nH]1
InChIInChI=1S/C13H14N2OS/c1-8-4-5-10(6-9(8)2)11-7-12(16)15-13(14-11)17-3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyXVCPBECLUPCBCF-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
2-methylsulfanyl-4-quinoxalin-6-yl-1H-pyrimidin-6-one
CID 135884447
4-(3,4-dimethylphenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692457
4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135884459
4-(3-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025507
4-(2-bromophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025467
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(4-fluoro-3-methylphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136955436
4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025470
5-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 90292651
CID 70357325
CID 70357325
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137025492) is 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(-c2ccc(C)c(C)c2)cc(=O)[nH]1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is XVCPBECLUPCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-4-5-10(6-9(8)2)11-7-12(16)15-13(14-11)17-3/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 246.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137025492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).