1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

C7H5F3N2O4 — CID 22610936

IUPAC1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCn1c(C(F)(F)F)c(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c1-12-3(7(8,9)10)2(5(14)15)4(13)11-6(12)16/h1H3,(H,14,15)(H,11,13,16)
InChIKeyMBXSWOSTDPJJRL-UHFFFAOYSA-N
MW238.12 g/mol
LogP-0.21
Rot. Bonds1

About 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 22610936) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID22610936
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCn1c(C(F)(F)F)c(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c1-12-3(7(8,9)10)2(5(14)15)4(13)11-6(12)16/h1H3,(H,14,15)(H,11,13,16)
InChIKeyMBXSWOSTDPJJRL-UHFFFAOYSA-N
XLogP-0.21
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 327176
CID 327176
CID 83401442
CID 83401442
CID 165929710
CID 165929710
CID 15594829
CID 15594829
CID 176706166
CID 176706166
CID 125452059
CID 125452059

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 22610936) is 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cn1c(C(F)(F)F)c(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is MBXSWOSTDPJJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c1-12-3(7(8,9)10)2(5(14)15)4(13)11-6(12)16/h1H3,(H,14,15)(H,11,13,16).
What are the key properties of 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 238.12 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22610936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).