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

C11H13F3N2O2 — CID 79964753

IUPAC4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(CCC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-2-3-8-7(10(17)18)6-15-9(16-8)4-5-11(12,13)14/h6H,2-5H2,1H3,(H,17,18)
InChIKeyDAXGJHDTQXZNRF-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.62
Rot. Bonds5

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

4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid (PubChem CID 79964753) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
PubChem CID79964753
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
SMILESCCCc1nc(CCC(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-2-3-8-7(10(17)18)6-15-9(16-8)4-5-11(12,13)14/h6H,2-5H2,1H3,(H,17,18)
InChIKeyDAXGJHDTQXZNRF-UHFFFAOYSA-N
XLogP2.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid (CID 79964753) is 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid is CCCc1nc(CCC(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
The InChIKey is DAXGJHDTQXZNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-3-8-7(10(17)18)6-15-9(16-8)4-5-11(12,13)14/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid?
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid has a molecular weight of 262.23 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).