2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide

C17H12F3N3O3S — CID 121026082

IUPAC2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)10-3-5-11(6-4-10)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-27-12/h1-8H,9H2,(H,21,26)(H,22,24)
InChIKeyKAUVILHMNJDLOG-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.92
Rot. Bonds4

About 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide

2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121026082) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID121026082
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)10-3-5-11(6-4-10)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-27-12/h1-8H,9H2,(H,21,26)(H,22,24)
InChIKeyKAUVILHMNJDLOG-UHFFFAOYSA-N
XLogP2.92
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026253
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
2,4-dioxo-N-quinolin-6-yl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026290
N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026039
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778406
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026131
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide (CID 121026082) is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is KAUVILHMNJDLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)10-3-5-11(6-4-10)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-27-12/h1-8H,9H2,(H,21,26)(H,22,24).
What are the key properties of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 2.92, 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-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).