4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C11H10F3N5OS — CID 136802786

IUPAC4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1cc(Sc2nc(C)cc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5OS/c1-5-3-7(20)18-10(16-5)21-8-4-6(15-2)17-9(19-8)11(12,13)14/h3-4H,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyIPKAYGNISQXEIS-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.08
Rot. Bonds3

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

4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136802786) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136802786
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1cc(Sc2nc(C)cc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5OS/c1-5-3-7(20)18-10(16-5)21-8-4-6(15-2)17-9(19-8)11(12,13)14/h3-4H,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyIPKAYGNISQXEIS-UHFFFAOYSA-N
XLogP2.08
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 136802786) is 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CNc1cc(Sc2nc(C)cc(=O)[nH]2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is IPKAYGNISQXEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c1-5-3-7(20)18-10(16-5)21-8-4-6(15-2)17-9(19-8)11(12,13)14/h3-4H,1-2H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 317.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).