2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C18H13ClF2N2OS — CID 135429691

IUPAC2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(Sc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H13ClF2N2OS/c1-10-16(9-13-14(20)3-2-4-15(13)21)22-18(23-17(10)24)25-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyRFNWXQWXVZTCAP-UHFFFAOYSA-N
MW378.83 g/mol
LogP4.75
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135429691) has the molecular formula C18H13ClF2N2OS and a molecular weight of 378.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135429691
Molecular FormulaC18H13ClF2N2OS
Molecular Weight378.83 g/mol
Exact Mass378.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(Sc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H13ClF2N2OS/c1-10-16(9-13-14(20)3-2-4-15(13)21)22-18(23-17(10)24)25-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyRFNWXQWXVZTCAP-UHFFFAOYSA-N
XLogP4.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136504304
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136504305
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504306
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 136504307
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136624367
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-5-methyl-2-[(1R)-1-methylpropyl]sulfanyl-1H-pyrimidin-6-one
CID 136624369
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402787
4-[(2-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402763
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135424676
4(3H)-Pyrimidinone, 6-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-fluorophenylmethyl)thio]-
CID 135425225
4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135429689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135429691) is 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(Sc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is RFNWXQWXVZTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2OS/c1-10-16(9-13-14(20)3-2-4-15(13)21)22-18(23-17(10)24)25-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 378.83 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135429691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).