4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C15H16ClFN2OS — CID 136504294

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C15H16ClFN2OS/c1-8(2)21-15-18-13(9(3)14(20)19-15)7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyYJINOCJERQMKEJ-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.96
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136504294) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID136504294
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIInChI=1S/C15H16ClFN2OS/c1-8(2)21-15-18-13(9(3)14(20)19-15)7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyYJINOCJERQMKEJ-UHFFFAOYSA-N
XLogP3.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 136504294) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YJINOCJERQMKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-8(2)21-15-18-13(9(3)14(20)19-15)7-10-11(16)5-4-6-12(10)17/h4-6,8H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 326.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).