2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C25H29BrF3N5O — CID 11238212

IUPAC2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H29BrF3N5O/c1-34(2)23-20-5-3-4-6-21(20)32-24(33-23)31-19-11-9-18(10-12-19)30-14-13-16-7-8-17(26)15-22(16)35-25(27,28)29/h3-8,15,18-19,30H,9-14H2,1-2H3,(H,31,32,33)
InChIKeyFWKVXHBRMCTKHZ-UHFFFAOYSA-N
MW552.44 g/mol
LogP5.91
Rot. Bonds8

About 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 11238212) has the molecular formula C25H29BrF3N5O and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID11238212
Molecular FormulaC25H29BrF3N5O
Molecular Weight552.44 g/mol
Exact Mass551.15
IUPAC Name2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H29BrF3N5O/c1-34(2)23-20-5-3-4-6-21(20)32-24(33-23)31-19-11-9-18(10-12-19)30-14-13-16-7-8-17(26)15-22(16)35-25(27,28)29/h3-8,15,18-19,30H,9-14H2,1-2H3,(H,31,32,33)
InChIKeyFWKVXHBRMCTKHZ-UHFFFAOYSA-N
XLogP5.91
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9950868
CID 9950868
CID 1330474
CID 1330474
CID 9895867
CID 9895867
CID 9895868
CID 9895868
CID 3233294
CID 3233294
CID 6426537
CID 6426537
CID 509545
CID 509545
CID 5913065
CID 5913065
CID 9807658
CID 9807658
CID 10231050
CID 10231050
CID 10249676
CID 10249676
CID 10303307
CID 10303307

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 11238212) is 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NC2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is FWKVXHBRMCTKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N5O/c1-34(2)23-20-5-3-4-6-21(20)32-24(33-23)31-19-11-9-18(10-12-19)30-14-13-16-7-8-17(26)15-22(16)35-25(27,28)29/h3-8,15,18-19,30H,9-14H2,1-2H3,(H,31,32,33).
What are the key properties of 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 552.44 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 11238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).