2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid

C11H13F3N2O3 — CID 66277590

IUPAC2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OC(C)C(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C11H13F3N2O3/c1-5(2)9-15-4-7(8(16-9)10(17)18)19-6(3)11(12,13)14/h4-6H,1-3H3,(H,17,18)
InChIKeySNQBFWPCQRJOPD-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.63
Rot. Bonds4

About 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid

2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid (PubChem CID 66277590) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid
PubChem CID66277590
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OC(C)C(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C11H13F3N2O3/c1-5(2)9-15-4-7(8(16-9)10(17)18)19-6(3)11(12,13)14/h4-6H,1-3H3,(H,17,18)
InChIKeySNQBFWPCQRJOPD-UHFFFAOYSA-N
XLogP2.63
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid (CID 66277590) is 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid is CC(C)c1ncc(OC(C)C(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid?
The InChIKey is SNQBFWPCQRJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-5(2)9-15-4-7(8(16-9)10(17)18)19-6(3)11(12,13)14/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 2.63, 4 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-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 66277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).