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

C18H14F3N3O4S — CID 121026312

IUPAC2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)28-12-5-3-11(4-6-12)8-22-15(25)14-9-23-17(27)24(16(14)26)10-13-2-1-7-29-13/h1-7,9H,8,10H2,(H,22,25)(H,23,27)
InChIKeyFTIOSHAQLHVNKL-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.47
Rot. Bonds6

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

2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121026312) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
PubChem CID121026312
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)28-12-5-3-11(4-6-12)8-22-15(25)14-9-23-17(27)24(16(14)26)10-13-2-1-7-29-13/h1-7,9H,8,10H2,(H,22,25)(H,23,27)
InChIKeyFTIOSHAQLHVNKL-UHFFFAOYSA-N
XLogP2.47
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026593
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46482581

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide (CID 121026312) is 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide is O=C(NCc1ccc(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]methyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is FTIOSHAQLHVNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c19-18(20,21)28-12-5-3-11(4-6-12)8-22-15(25)14-9-23-17(27)24(16(14)26)10-13-2-1-7-29-13/h1-7,9H,8,10H2,(H,22,25)(H,23,27).
What are the key properties of 2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 2.47, 6 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]methyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).