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

C10H8F3N5OS — CID 114566668

IUPAC2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N5OS/c1-14-8-16-5(10(11,12)13)4-7(18-8)20-9-15-3-2-6(19)17-9/h2-4H,1H3,(H,14,16,18)(H,15,17,19)
InChIKeyJPKBXZNCPGMTOH-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.77
Rot. Bonds3

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

2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 114566668) has the molecular formula C10H8F3N5OS and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID114566668
Molecular FormulaC10H8F3N5OS
Molecular Weight303.27 g/mol
Exact Mass303.04
IUPAC Name2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C10H8F3N5OS/c1-14-8-16-5(10(11,12)13)4-7(18-8)20-9-15-3-2-6(19)17-9/h2-4H,1H3,(H,14,16,18)(H,15,17,19)
InChIKeyJPKBXZNCPGMTOH-UHFFFAOYSA-N
XLogP1.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 114566668) is 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JPKBXZNCPGMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5OS/c1-14-8-16-5(10(11,12)13)4-7(18-8)20-9-15-3-2-6(19)17-9/h2-4H,1H3,(H,14,16,18)(H,15,17,19).
What are the key properties of 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 303.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114566668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).