4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C10H12F3N3O2 — CID 59625252

IUPAC4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCCCNc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-2-3-4-14-7-6(8(17)18)5-15-9(16-7)10(11,12)13/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyDGHIQLJXBMBXSJ-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.41
Rot. Bonds5

About 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 59625252) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID59625252
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCCCNc1nc(C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C10H12F3N3O2/c1-2-3-4-14-7-6(8(17)18)5-15-9(16-7)10(11,12)13/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyDGHIQLJXBMBXSJ-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 59625252) is 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is CCCCNc1nc(C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is DGHIQLJXBMBXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-3-4-14-7-6(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-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 263.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59625252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).