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

C12H15F3N2O3 — CID 82789412

IUPAC2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCCCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C12H15F3N2O3/c1-7(2)10-16-6-8(9(17-10)11(18)19)20-5-3-4-12(13,14)15/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyMVQROYJWMGXRCS-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.02
Rot. Bonds6

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

2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid (PubChem CID 82789412) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid
PubChem CID82789412
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCCCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C12H15F3N2O3/c1-7(2)10-16-6-8(9(17-10)11(18)19)20-5-3-4-12(13,14)15/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyMVQROYJWMGXRCS-UHFFFAOYSA-N
XLogP3.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid (CID 82789412) is 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid is CC(C)c1ncc(OCCCC(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid?
The InChIKey is MVQROYJWMGXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7(2)10-16-6-8(9(17-10)11(18)19)20-5-3-4-12(13,14)15/h6-7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 3.02, 6 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-(4,4,4-trifluorobutoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82789412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).