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

C10H8F3N5OS — CID 136802787

IUPAC2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(N)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C10H8F3N5OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(14)16-8(18-7)10(11,12)13/h2-3H,1H3,(H2,14,16,18)(H,15,17,19)
InChIKeyLXAUCAYWCGVTFT-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.62
Rot. Bonds2

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

2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136802787) has the molecular formula C10H8F3N5OS and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136802787
Molecular FormulaC10H8F3N5OS
Molecular Weight303.27 g/mol
Exact Mass303.04
IUPAC Name2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(N)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C10H8F3N5OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(14)16-8(18-7)10(11,12)13/h2-3H,1H3,(H2,14,16,18)(H,15,17,19)
InChIKeyLXAUCAYWCGVTFT-UHFFFAOYSA-N
XLogP1.62
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136802787) is 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2cc(N)nc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LXAUCAYWCGVTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(14)16-8(18-7)10(11,12)13/h2-3H,1H3,(H2,14,16,18)(H,15,17,19).
What are the key properties of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 303.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).