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

C16H18ClFN2OS — CID 136624365

IUPAC2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)/t9-,10+/m1/s1
InChIKeyUCGXJMVVNWCIMH-ZJUUUORDSA-N
MW340.85 g/mol
LogP4.60
Rot. Bonds5

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

2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one (PubChem CID 136624365) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
PubChem CID136624365
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC Name2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)/t9-,10+/m1/s1
InChIKeyUCGXJMVVNWCIMH-ZJUUUORDSA-N
XLogP4.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.60
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]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one (CID 136624365) is 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one is CC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is UCGXJMVVNWCIMH-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H18ClFN2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)/t9-,10+/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one?
2-[(2R)-butan-2-yl]sulfanyl-4-[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 340.85 g/mol, XLogP of 4.60, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136624365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).