N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C9H11F3N4O — CID 110833904

IUPACN-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNCCCNC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-15-4-6(5-16-8)7(17)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,17)
InChIKeyANHMJMMBBMOMNY-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.57
Rot. Bonds4

About N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 110833904) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID110833904
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC NameN-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNCCCNC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-15-4-6(5-16-8)7(17)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,17)
InChIKeyANHMJMMBBMOMNY-UHFFFAOYSA-N
XLogP0.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide 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 N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 110833904) is N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is NCCCNC(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ANHMJMMBBMOMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)8-15-4-6(5-16-8)7(17)14-3-1-2-13/h4-5H,1-3,13H2,(H,14,17).
What are the key properties of N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 248.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 110833904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).