2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid

C11H13F3N2O3 — CID 82955803

IUPAC2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C11H13F3N2O3/c1-6(2)9-15-5-7(8(16-9)10(17)18)19-4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyKVMQFIXLADXQDO-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.63
Rot. Bonds5

About 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid

2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid (PubChem CID 82955803) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid
PubChem CID82955803
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C11H13F3N2O3/c1-6(2)9-15-5-7(8(16-9)10(17)18)19-4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyKVMQFIXLADXQDO-UHFFFAOYSA-N
XLogP2.63
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methoxy-2-methyl-4-pyrimidinecarboxylic acid
CID 10909945
5-Methoxypyrimidine-4-carboxylic acid
CID 82651721
2-Chloro-5-methoxypyrimidine-4-carboxylic acid
CID 130290275
5-(Cyclopropylmethoxy)-2-(propan-2-yl)pyrimidine-4-carboxylic acid
CID 62084523
4-Pyrimidinecarboxylic acid, 5-(cyclohexyloxy)-2-(1-methylethyl)-
CID 62085600
5-Cyclobutoxy-2-(propan-2-yl)pyrimidine-4-carboxylic acid
CID 62116822
2-(Dimethylamino)-5-methoxypyrimidine-4-carboxylic acid
CID 84071002
5-[(1-methyl-1H-pyrazol-4-yl)oxy]-2-(propan-2-yl)pyrimidine-4-carboxylic acid
CID 113564524
Ethyl 5-(difluoromethoxy)-2-methylsulfanylpyrimidine-4-carboxylate
CID 179067789
Methyl 5-methoxy-2-methylpyrimidine-4-carboxylate
CID 14037868
[2-Propan-2-yl-5-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-yl]methanol
CID 55032702
2-Propan-2-yl-5-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylic acid
CID 62085762

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid (CID 82955803) is 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid is CC(C)c1ncc(OCCC(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid?
The InChIKey is KVMQFIXLADXQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6(2)9-15-5-7(8(16-9)10(17)18)19-4-3-11(12,13)14/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(3,3,3-trifluoropropoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82955803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).