6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid

C8H7F3N2O3 — CID 79964923

IUPAC6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-3-4(7(15)16)6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyPRDLGHDKSITDSJ-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.96
Rot. Bonds3

About 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 79964923) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID79964923
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-3-4(7(15)16)6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyPRDLGHDKSITDSJ-UHFFFAOYSA-N
XLogP0.96
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 295779
2-Cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 49652006
2-Ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 132354266
6-Oxo-2-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 10750850
2-Ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 21473456
6-Oxo-2-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 62020374
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
CID 79965019
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 103150195
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 103150196
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 152762208
2-[(2,2-Difluorocyclopropyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 165445085

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid (CID 79964923) is 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PRDLGHDKSITDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)2-1-5-12-3-4(7(15)16)6(14)13-5/h3H,1-2H2,(H,15,16)(H,12,13,14).
What are the key properties of 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79964923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).