2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C12H10F2N2OS — CID 154832808

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C12H10F2N2OS/c1-7-5-15-12(16-11(7)17)18-6-8-3-2-4-9(13)10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyKSBMIAFKWJPTCW-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 154832808) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID154832808
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C12H10F2N2OS/c1-7-5-15-12(16-11(7)17)18-6-8-3-2-4-9(13)10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyKSBMIAFKWJPTCW-UHFFFAOYSA-N
XLogP2.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,3-difluorophenyl)methylsulfanyl]-5-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

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907775
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidine
CID 47124414
2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 52559013
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one
CID 91106710
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one
CID 22505954
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one
CID 90735390
1-[(2,3-difluorophenyl)methylsulfanyl]-2,4-difluorobenzene
CID 52520219

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 154832808) is 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is Cc1cnc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is KSBMIAFKWJPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-7-5-15-12(16-11(7)17)18-6-8-3-2-4-9(13)10(8)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 268.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).