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

C10H6ClF3N4OS — CID 136802781

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C10H6ClF3N4OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(11)16-8(18-7)10(12,13)14/h2-3H,1H3,(H,15,17,19)
InChIKeyJJVBNAJRLPJPBN-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.69
Rot. Bonds2

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

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136802781) has the molecular formula C10H6ClF3N4OS and a molecular weight of 322.70 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136802781
Molecular FormulaC10H6ClF3N4OS
Molecular Weight322.70 g/mol
Exact Mass321.99
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C10H6ClF3N4OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(11)16-8(18-7)10(12,13)14/h2-3H,1H3,(H,15,17,19)
InChIKeyJJVBNAJRLPJPBN-UHFFFAOYSA-N
XLogP2.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136802781) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JJVBNAJRLPJPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4OS/c1-4-2-6(19)17-9(15-4)20-7-3-5(11)16-8(18-7)10(12,13)14/h2-3H,1H3,(H,15,17,19).
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 322.70 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).