4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid

C12H14F4N2O3 — CID 103476099

IUPAC4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(COCC(F)(F)C(F)F)ncc1C(=O)O
InChIInChI=1S/C12H14F4N2O3/c1-2-3-8-7(10(19)20)4-17-9(18-8)5-21-6-12(15,16)11(13)14/h4,11H,2-3,5-6H2,1H3,(H,19,20)
InChIKeyGQXXIMLZVCTQPJ-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.54
Rot. Bonds8

About 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid

4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 103476099) has the molecular formula C12H14F4N2O3 and a molecular weight of 310.25 g/mol. Its IUPAC name is 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID103476099
Molecular FormulaC12H14F4N2O3
Molecular Weight310.25 g/mol
Exact Mass310.09
IUPAC Name4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(COCC(F)(F)C(F)F)ncc1C(=O)O
InChIInChI=1S/C12H14F4N2O3/c1-2-3-8-7(10(19)20)4-17-9(18-8)5-21-6-12(15,16)11(13)14/h4,11H,2-3,5-6H2,1H3,(H,19,20)
InChIKeyGQXXIMLZVCTQPJ-UHFFFAOYSA-N
XLogP2.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-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

ethyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103476111
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964753
ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103477235
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 103150191
2-(2,2,2-trifluoroethoxymethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 103476098
[4-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-5-yl]methanamine
CID 114206012
4,6-dichloro-5-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473554
4-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473589
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66052139
2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66098244

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid (CID 103476099) is 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid is CCCc1nc(COCC(F)(F)C(F)F)ncc1C(=O)O.
What is the InChIKey of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is GQXXIMLZVCTQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O3/c1-2-3-8-7(10(19)20)4-17-9(18-8)5-21-6-12(15,16)11(13)14/h4,11H,2-3,5-6H2,1H3,(H,19,20).
What are the key properties of 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid?
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 310.25 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103476099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).