2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid

C9H7F3N2O4 — CID 106217040

IUPAC2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2(C(F)(F)F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)8(1-2-8)14-3-4(6(16)17)5(15)13-7(14)18/h3H,1-2H2,(H,16,17)(H,13,15,18)
InChIKeyCMDXOEQAMNLDQG-UHFFFAOYSA-N
MW264.16 g/mol
LogP0.29
Rot. Bonds2

About 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid

2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid (PubChem CID 106217040) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid
PubChem CID106217040
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Name2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2(C(F)(F)F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)8(1-2-8)14-3-4(6(16)17)5(15)13-7(14)18/h3H,1-2H2,(H,16,17)(H,13,15,18)
InChIKeyCMDXOEQAMNLDQG-UHFFFAOYSA-N
XLogP0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid (CID 106217040) is 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid is O=C(O)c1cn(C2(C(F)(F)F)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid?
The InChIKey is CMDXOEQAMNLDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c10-9(11,12)8(1-2-8)14-3-4(6(16)17)5(15)13-7(14)18/h3H,1-2H2,(H,16,17)(H,13,15,18).
What are the key properties of 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid?
2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid has a molecular weight of 264.16 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).