2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one

C17H20ClFN2OS — CID 136624369

IUPAC2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyDMGVYRHFDSPCAD-NXEZZACHSA-N
MW354.88 g/mol
LogP4.91
Rot. Bonds5

About 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one

2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 136624369) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID136624369
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyDMGVYRHFDSPCAD-NXEZZACHSA-N
XLogP4.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (CID 136624369) is 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is CC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DMGVYRHFDSPCAD-NXEZZACHSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)/t9-,10-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 354.88 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136624369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).