1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

C12H11F3N4O2S — CID 18158587

IUPAC1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCn1c(CSc2nccc(C(F)(F)F)n2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-18-7(5-9(20)19(2)11(18)21)6-22-10-16-4-3-8(17-10)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyHYDLCFRVCSZOTM-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.19
Rot. Bonds3

About 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 18158587) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID18158587
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCn1c(CSc2nccc(C(F)(F)F)n2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-18-7(5-9(20)19(2)11(18)21)6-22-10-16-4-3-8(17-10)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyHYDLCFRVCSZOTM-UHFFFAOYSA-N
XLogP1.19
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (CID 18158587) is 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is Cn1c(CSc2nccc(C(F)(F)F)n2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is HYDLCFRVCSZOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-18-7(5-9(20)19(2)11(18)21)6-22-10-16-4-3-8(17-10)12(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 332.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 18158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).