2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine

C25H29BrF3N5O — CID 90758038

IUPAC2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
SMILESCN(c1nc(N)c2ccccc2n1)C1CCC(NCCCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C25H29BrF3N5O/c1-34(24-32-21-7-3-2-6-20(21)23(30)33-24)19-12-10-18(11-13-19)31-14-4-5-16-8-9-17(26)15-22(16)35-25(27,28)29/h2-3,6-9,15,18-19,31H,4-5,10-14H2,1H3,(H2,30,32,33)
InChIKeyHUZKIAMBGLUXHW-UHFFFAOYSA-N
MW552.44 g/mol
LogP5.84
Rot. Bonds8

About 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine

2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine (PubChem CID 90758038) has the molecular formula C25H29BrF3N5O and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
PubChem CID90758038
Molecular FormulaC25H29BrF3N5O
Molecular Weight552.44 g/mol
Exact Mass551.15
IUPAC Name2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
SMILESCN(c1nc(N)c2ccccc2n1)C1CCC(NCCCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C25H29BrF3N5O/c1-34(24-32-21-7-3-2-6-20(21)23(30)33-24)19-12-10-18(11-13-19)31-14-4-5-16-8-9-17(26)15-22(16)35-25(27,28)29/h2-3,6-9,15,18-19,31H,4-5,10-14H2,1H3,(H2,30,32,33)
InChIKeyHUZKIAMBGLUXHW-UHFFFAOYSA-N
XLogP5.84
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine (CID 90758038) is 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine is CN(c1nc(N)c2ccccc2n1)C1CCC(NCCCc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine?
The InChIKey is HUZKIAMBGLUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N5O/c1-34(24-32-21-7-3-2-6-20(21)23(30)33-24)19-12-10-18(11-13-19)31-14-4-5-16-8-9-17(26)15-22(16)35-25(27,28)29/h2-3,6-9,15,18-19,31H,4-5,10-14H2,1H3,(H2,30,32,33).
What are the key properties of 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine?
2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine has a molecular weight of 552.44 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 90758038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).