2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide

C19H20F3N5O — CID 11710873

IUPAC2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide
SMILESCC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
InChIKeyXCVJGPONRKMMGU-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.82
Rot. Bonds7

About 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide

2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide (PubChem CID 11710873) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide
PubChem CID11710873
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide
SMILESCC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
InChIKeyXCVJGPONRKMMGU-UHFFFAOYSA-N
XLogP2.82
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide 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 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide?
The IUPAC name of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide (CID 11710873) is 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide.
What is the SMILES notation for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide?
The canonical SMILES for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide is CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O.
What is the InChIKey of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide?
The InChIKey is XCVJGPONRKMMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28).
What are the key properties of 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide?
2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide has a molecular weight of 391.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methylpropanamide is sourced from PubChem (CID 11710873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).