2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine

C32H36F3N5O — CID 142889067

About 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine

2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine (PubChem CID 142889067) has the molecular formula C32H36F3N5O and a molecular weight of 563.67 g/mol. Its IUPAC name is 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine
• PubChem CID: 142889067
• Molecular Formula: C32H36F3N5O
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine
• SMILES: C=C(NC1=NC(c2ccc(C)c(CON3CC3)c2C(F)(F)F)NC(C2=CC=CCC2)=C1)c1ccccc1NCCC
• InChI: InChI=1S/C32H36F3N5O/c1-4-16-36-27-13-9-8-12-24(27)22(3)37-29-19-28(23-10-6-5-7-11-23)38-31(39-29)25-15-14-21(2)26(20-41-40-17-18-40)30(25)32(33,34)35/h5-6,8-10,12-15,19,31,36,38H,3-4,7,11,16-18,20H2,1-2H3,(H,37,39)
• InChIKey: XTWNWBMVBOZXAH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine?

The IUPAC name of 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine (CID 142889067) is 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine.

What is the SMILES notation for 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine?

The canonical SMILES for 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine is C=C(NC1=NC(c2ccc(C)c(CON3CC3)c2C(F)(F)F)NC(C2=CC=CCC2)=C1)c1ccccc1NCCC.

What is the InChIKey of 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine?

The InChIKey is XTWNWBMVBOZXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O/c1-4-16-36-27-13-9-8-12-24(27)22(3)37-29-19-28(23-10-6-5-7-11-23)38-31(39-29)25-15-14-21(2)26(20-41-40-17-18-40)30(25)32(33,34)35/h5-6,8-10,12-15,19,31,36,38H,3-4,7,11,16-18,20H2,1-2H3,(H,37,39).

What are the key properties of 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine?

2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine has a molecular weight of 563.67 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aziridin-1-yloxymethyl)-4-methyl-2-(trifluoromethyl)phenyl]-6-cyclohexa-1,3-dien-1-yl-N-[1-[2-(propylamino)phenyl]ethenyl]-1,2-dihydropyrimidin-4-amine is sourced from PubChem (CID 142889067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).