2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride

C22H26Cl3N5 — CID 54600244

IUPAC2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride
SMILESCN(C)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C22H25Cl2N5.ClH/c1-29(2)18-9-7-16(8-10-18)25-21-19-5-3-4-6-20(19)27-22(28-21)26-17-12-14(23)11-15(24)13-17;/h3-6,11-13,16,18H,7-10H2,1-2H3,(H2,25,26,27,28);1H
InChIKeyGERLUHJPVSMTRX-UHFFFAOYSA-N
MW466.84 g/mol
LogP6.39
Rot. Bonds5

About 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride

2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride (PubChem CID 54600244) has the molecular formula C22H26Cl3N5 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride
PubChem CID54600244
Molecular FormulaC22H26Cl3N5
Molecular Weight466.84 g/mol
Exact Mass465.13
IUPAC Name2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride
SMILESCN(C)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C22H25Cl2N5.ClH/c1-29(2)18-9-7-16(8-10-18)25-21-19-5-3-4-6-20(19)27-22(28-21)26-17-12-14(23)11-15(24)13-17;/h3-6,11-13,16,18H,7-10H2,1-2H3,(H2,25,26,27,28);1H
InChIKeyGERLUHJPVSMTRX-UHFFFAOYSA-N
XLogP6.39
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride 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 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride (CID 54600244) is 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride is CN(C)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1.Cl.
What is the InChIKey of 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride?
The InChIKey is GERLUHJPVSMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5.ClH/c1-29(2)18-9-7-16(8-10-18)25-21-19-5-3-4-6-20(19)27-22(28-21)26-17-12-14(23)11-15(24)13-17;/h3-6,11-13,16,18H,7-10H2,1-2H3,(H2,25,26,27,28);1H.
What are the key properties of 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride?
2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride has a molecular weight of 466.84 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]quinazoline-2,4-diamine;hydrochloride is sourced from PubChem (CID 54600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).