4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane

C25H32F3N5 — CID 158892668

IUPAC4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H28F3N5.CH4/c1-32(2)22-20-8-3-4-9-21(20)30-23(31-22)29-19-12-10-18(11-13-19)28-15-16-6-5-7-17(14-16)24(25,26)27;/h3-9,14,18-19,28H,10-13,15H2,1-2H3,(H,29,30,31);1H4
InChIKeyJEKYAHIUTNLDNI-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.86
Rot. Bonds6

About 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane

4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane (PubChem CID 158892668) has the molecular formula C25H32F3N5 and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
PubChem CID158892668
Molecular FormulaC25H32F3N5
Molecular Weight459.56 g/mol
Exact Mass459.26
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H28F3N5.CH4/c1-32(2)22-20-8-3-4-9-21(20)30-23(31-22)29-19-12-10-18(11-13-19)28-15-16-6-5-7-17(14-16)24(25,26)27;/h3-9,14,18-19,28H,10-13,15H2,1-2H3,(H,29,30,31);1H4
InChIKeyJEKYAHIUTNLDNI-UHFFFAOYSA-N
XLogP5.86
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane 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 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane (CID 158892668) is 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane?
The InChIKey is JEKYAHIUTNLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5.CH4/c1-32(2)22-20-8-3-4-9-21(20)30-23(31-22)29-19-12-10-18(11-13-19)28-15-16-6-5-7-17(14-16)24(25,26)27;/h3-9,14,18-19,28H,10-13,15H2,1-2H3,(H,29,30,31);1H4.
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane?
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane has a molecular weight of 459.56 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane is sourced from PubChem (CID 158892668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).