N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide

C12H8F3N3O3 — CID 2148529

IUPACN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)7-3-1-2-6(4-7)10(20)16-8-5-9(19)18-11(21)17-8/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyXTBUTYNKOMUQPA-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.33
Rot. Bonds2

About N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide

N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide (PubChem CID 2148529) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide
PubChem CID2148529
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)7-3-1-2-6(4-7)10(20)16-8-5-9(19)18-11(21)17-8/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyXTBUTYNKOMUQPA-UHFFFAOYSA-N
XLogP1.33
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide (CID 2148529) is N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is XTBUTYNKOMUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)7-3-1-2-6(4-7)10(20)16-8-5-9(19)18-11(21)17-8/h1-5H,(H3,16,17,18,19,20,21).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide?
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 299.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2148529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).