4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C9H10F3N3O2 — CID 90093038

IUPAC4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-4(2)14-6-5(7(16)17)3-13-8(15-6)9(10,11)12/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZMRDZKUDPUFQMM-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.01
Rot. Bonds3

About 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 90093038) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID90093038
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-4(2)14-6-5(7(16)17)3-13-8(15-6)9(10,11)12/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyZMRDZKUDPUFQMM-UHFFFAOYSA-N
XLogP2.01
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 90093038) is 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)Nc1nc(C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZMRDZKUDPUFQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-4(2)14-6-5(7(16)17)3-13-8(15-6)9(10,11)12/h3-4H,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90093038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).