4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C11H8ClFN2OS — CID 137025470

IUPAC4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C11H8ClFN2OS/c1-17-11-14-9(5-10(16)15-11)7-3-2-6(13)4-8(7)12/h2-5H,1H3,(H,14,15,16)
InChIKeyRADSSTMWXQWAAJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.95
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137025470) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137025470
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C11H8ClFN2OS/c1-17-11-14-9(5-10(16)15-11)7-3-2-6(13)4-8(7)12/h2-5H,1H3,(H,14,15,16)
InChIKeyRADSSTMWXQWAAJ-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136955703
4-(2-chloro-4-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136769977
4-(2-bromophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025467
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
4-(3,4-dimethylphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025492
5-(2-chloro-5-fluorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 22325498
4-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136955655
4-(5-fluoro-2-methylphenyl)-2-propyl-1H-pyrimidin-6-one
CID 136691943
4-(2-chloro-5-fluorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136770507
4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135402777
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106520959

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137025470) is 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RADSSTMWXQWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c1-17-11-14-9(5-10(16)15-11)7-3-2-6(13)4-8(7)12/h2-5H,1H3,(H,14,15,16).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 270.72 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137025470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).