4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C10H12F3N3O3 — CID 59625524

IUPAC4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOCCCNc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-19-4-2-3-14-7-6(8(17)18)5-15-9(16-7)10(11,12)13/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyYTSPVPGANGIGIH-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.64
Rot. Bonds6

About 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 59625524) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID59625524
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOCCCNc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-19-4-2-3-14-7-6(8(17)18)5-15-9(16-7)10(11,12)13/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyYTSPVPGANGIGIH-UHFFFAOYSA-N
XLogP1.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropylamino)-2-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 59625524) is 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is COCCCNc1nc(C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is YTSPVPGANGIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-19-4-2-3-14-7-6(8(17)18)5-15-9(16-7)10(11,12)13/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 279.22 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59625524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).