2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C25H31BrF3N5O — CID 142229169

About 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142229169) has the molecular formula C25H31BrF3N5O and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• PubChem CID: 142229169
• Molecular Formula: C25H31BrF3N5O
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• SMILES: CC1C(OC(F)(F)F)=C(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)C=CC1Br
• InChI: InChI=1S/C25H31BrF3N5O/c1-15-20(26)13-8-16(22(15)35-25(27,28)29)14-30-17-9-11-18(12-10-17)31-24-32-21-7-5-4-6-19(21)23(33-24)34(2)3/h4-8,13,15,17-18,20,30H,9-12,14H2,1-3H3,(H,31,32,33)
• InChIKey: LHICGYNPPKRGQI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142229169) is 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CC1C(OC(F)(F)F)=C(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)C=CC1Br.

What is the InChIKey of 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The InChIKey is LHICGYNPPKRGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF3N5O/c1-15-20(26)13-8-16(22(15)35-25(27,28)29)14-30-17-9-11-18(12-10-17)31-24-32-21-7-5-4-6-19(21)23(33-24)34(2)3/h4-8,13,15,17-18,20,30H,9-12,14H2,1-3H3,(H,31,32,33).

What are the key properties of 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 554.46 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[[4-bromo-3-methyl-2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142229169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).