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

C9H4ClF3N4OS — CID 106768602

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(Cl)nc(C(F)(F)F)n2)[nH]1
InChIInChI=1S/C9H4ClF3N4OS/c10-4-3-6(17-7(15-4)9(11,12)13)19-8-14-2-1-5(18)16-8/h1-3H,(H,14,16,18)
InChIKeyIBKNSHYUASRNAP-UHFFFAOYSA-N
MW308.67 g/mol
LogP2.38
Rot. Bonds2

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

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 106768602) has the molecular formula C9H4ClF3N4OS and a molecular weight of 308.67 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID106768602
Molecular FormulaC9H4ClF3N4OS
Molecular Weight308.67 g/mol
Exact Mass307.97
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cc(Cl)nc(C(F)(F)F)n2)[nH]1
InChIInChI=1S/C9H4ClF3N4OS/c10-4-3-6(17-7(15-4)9(11,12)13)19-8-14-2-1-5(18)16-8/h1-3H,(H,14,16,18)
InChIKeyIBKNSHYUASRNAP-UHFFFAOYSA-N
XLogP2.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136185830
2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774920
2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774921
2-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774923
2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106776521
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786180
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
CID 114233972
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 114233982
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-cyclopropylacetamide
CID 114234017
2-(6-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 115417278
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136802781
4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136802782

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 106768602) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(Sc2cc(Cl)nc(C(F)(F)F)n2)[nH]1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is IBKNSHYUASRNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N4OS/c10-4-3-6(17-7(15-4)9(11,12)13)19-8-14-2-1-5(18)16-8/h1-3H,(H,14,16,18).
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 308.67 g/mol, XLogP of 2.38, 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-1H-pyrimidin-6-one is sourced from PubChem (CID 106768602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).