4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one

C12H11F3N4OS — CID 136765323

IUPAC4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H](C)Sc2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H11F3N4OS/c1-6-5-9(20)19-10(17-6)7(2)21-11-16-4-3-8(18-11)12(13,14)15/h3-5,7H,1-2H3,(H,17,19,20)/t7-/m1/s1
InChIKeySEUPYIKYUQWUOQ-SSDOTTSWSA-N
MW316.31 g/mol
LogP2.74
Rot. Bonds3

About 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one

4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one (PubChem CID 136765323) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one
PubChem CID136765323
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H](C)Sc2nccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H11F3N4OS/c1-6-5-9(20)19-10(17-6)7(2)21-11-16-4-3-8(18-11)12(13,14)15/h3-5,7H,1-2H3,(H,17,19,20)/t7-/m1/s1
InChIKeySEUPYIKYUQWUOQ-SSDOTTSWSA-N
XLogP2.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one (CID 136765323) is 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@@H](C)Sc2nccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one?
The InChIKey is SEUPYIKYUQWUOQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-6-5-9(20)19-10(17-6)7(2)21-11-16-4-3-8(18-11)12(13,14)15/h3-5,7H,1-2H3,(H,17,19,20)/t7-/m1/s1.
What are the key properties of 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one?
4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one has a molecular weight of 316.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136765323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).