2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one

C13H13FN2OS — CID 136673840

IUPAC2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1ccc(-c2nc(C)c(F)c(=O)[nH]2)cc1
InChIInChI=1S/C13H13FN2OS/c1-3-18-10-6-4-9(5-7-10)12-15-8(2)11(14)13(17)16-12/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyIDFZCNOSEOXNSM-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.00
Rot. Bonds3

About 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one

2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 136673840) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID136673840
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1ccc(-c2nc(C)c(F)c(=O)[nH]2)cc1
InChIInChI=1S/C13H13FN2OS/c1-3-18-10-6-4-9(5-7-10)12-15-8(2)11(14)13(17)16-12/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyIDFZCNOSEOXNSM-UHFFFAOYSA-N
XLogP3.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-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

Xav-939
CID 135418940
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[3,2-D]pyrimidin-4(6H)-one
CID 135741892
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
2-amino-4-(4-butylsulfanylphenyl)-1H-pyrimidin-6-one
CID 136216664
2-amino-4-(4-propan-2-ylsulfanylphenyl)-1H-pyrimidin-6-one
CID 136216666
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545012
4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 134921068
2-(2-fluorophenyl)-5-isocyano-4-methylsulfanyl-1H-pyrimidin-6-one
CID 60101332
2-(2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
CID 71175548
2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one
CID 135939124

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 136673840) is 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one is CCSc1ccc(-c2nc(C)c(F)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IDFZCNOSEOXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-3-18-10-6-4-9(5-7-10)12-15-8(2)11(14)13(17)16-12/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 264.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).