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

C13H11F3N4O3 — CID 121026519

IUPAC2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2ccccn2)c1=O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-10(21)9-5-18-12(23)20(11(9)22)6-8-3-1-2-4-17-8/h1-5H,6-7H2,(H,18,23)(H,19,21)
InChIKeyABJKYPAKARAGRZ-UHFFFAOYSA-N
MW328.25 g/mol
LogP0.27
Rot. Bonds4

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

2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026519) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026519
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2ccccn2)c1=O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-10(21)9-5-18-12(23)20(11(9)22)6-8-3-1-2-4-17-8/h1-5H,6-7H2,(H,18,23)(H,19,21)
InChIKeyABJKYPAKARAGRZ-UHFFFAOYSA-N
XLogP0.27
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026444
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026593
2,4-dioxo-N-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026533
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
CID 121026572
2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026559
N-(3-acetamidophenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026413
N-(2-methoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026398
methyl 2-[[2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121026409
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026385
N-(2,4-dimethoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026401
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
N-benzyl-2,4-dioxo-N-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026531

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide (CID 121026519) is 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide is O=C(NCC(F)(F)F)c1c[nH]c(=O)n(Cc2ccccn2)c1=O.
What is the InChIKey of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is ABJKYPAKARAGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-10(21)9-5-18-12(23)20(11(9)22)6-8-3-1-2-4-17-8/h1-5H,6-7H2,(H,18,23)(H,19,21).
What are the key properties of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 0.27, 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-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).