2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide

C23H25Cl2N7O — CID 87506211

IUPAC2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H25Cl2N7O/c1-12-6-9-17-15(10-12)20(28-18-4-2-3-5-19(18)29-22(26)27)31-23(30-17)32-21(33)14-8-7-13(24)11-16(14)25/h6-11,18-19H,2-5H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)
InChIKeyHPEHLJKYXCUJPT-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.49
Rot. Bonds5

About 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide

2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide (PubChem CID 87506211) has the molecular formula C23H25Cl2N7O and a molecular weight of 486.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
PubChem CID87506211
Molecular FormulaC23H25Cl2N7O
Molecular Weight486.41 g/mol
Exact Mass485.15
IUPAC Name2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C23H25Cl2N7O/c1-12-6-9-17-15(10-12)20(28-18-4-2-3-5-19(18)29-22(26)27)31-23(30-17)32-21(33)14-8-7-13(24)11-16(14)25/h6-11,18-19H,2-5H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)
InChIKeyHPEHLJKYXCUJPT-UHFFFAOYSA-N
XLogP4.49
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide 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 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide (CID 87506211) is 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide is Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
The InChIKey is HPEHLJKYXCUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O/c1-12-6-9-17-15(10-12)20(28-18-4-2-3-5-19(18)29-22(26)27)31-23(30-17)32-21(33)14-8-7-13(24)11-16(14)25/h6-11,18-19H,2-5H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33).
What are the key properties of 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide?
2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide has a molecular weight of 486.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide is sourced from PubChem (CID 87506211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).