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

C17H12F3N3O4S — CID 121026349

IUPAC2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)27-11-5-3-10(4-6-11)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-28-12/h1-8H,9H2,(H,21,26)(H,22,24)
InChIKeyYAXMKXTUDPPWAU-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.80
Rot. Bonds5

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

2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121026349) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID121026349
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)27-11-5-3-10(4-6-11)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-28-12/h1-8H,9H2,(H,21,26)(H,22,24)
InChIKeyYAXMKXTUDPPWAU-UHFFFAOYSA-N
XLogP2.80
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide (CID 121026349) is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(OC(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-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is YAXMKXTUDPPWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)27-11-5-3-10(4-6-11)22-14(24)13-8-21-16(26)23(15(13)25)9-12-2-1-7-28-12/h1-8H,9H2,(H,21,26)(H,22,24).
What are the key properties of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 411.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).