2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide

C12H10F3N3O3S — CID 121026185

IUPAC2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)6-17-9(19)8-4-16-11(21)18(10(8)20)5-7-2-1-3-22-7/h1-4H,5-6H2,(H,16,21)(H,17,19)
InChIKeyVUPYNWDGWCNORZ-UHFFFAOYSA-N
MW333.29 g/mol
LogP0.94
Rot. Bonds4

About 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide

2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026185) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026185
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)6-17-9(19)8-4-16-11(21)18(10(8)20)5-7-2-1-3-22-7/h1-4H,5-6H2,(H,16,21)(H,17,19)
InChIKeyVUPYNWDGWCNORZ-UHFFFAOYSA-N
XLogP0.94
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide (CID 121026185) is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide is O=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is VUPYNWDGWCNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c13-12(14,15)6-17-9(19)8-4-16-11(21)18(10(8)20)5-7-2-1-3-22-7/h1-4H,5-6H2,(H,16,21)(H,17,19).
What are the key properties of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).