aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate

C36H51ClN6O4 — CID 159015339

About aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate (PubChem CID 159015339) has the molecular formula C36H51ClN6O4 and a molecular weight of 667.30 g/mol. Its IUPAC name is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate.

Molecular Properties

• Compound Name: aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate
• PubChem CID: 159015339
• Molecular Formula: C36H51ClN6O4
• Molecular Weight: 667.30 g/mol
• Exact Mass: 666.37
• IUPAC Name: aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate
• SMILES: CC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O
• InChI: InChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.4H2O/c1-11-8-14-15(9-12(11)2)17-10-18-16(14)19-13-6-4-3-5-7-13;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;7-6-4-2-1-3-5-6;2*1-2;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;2*1-2H3;4*1H2
• InChIKey: KRGWNZKCRWZIIB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 215.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.30
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate?

The IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate (CID 159015339) is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate.

What is the SMILES notation for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate?

The canonical SMILES for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate is CC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O.

What is the InChIKey of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate?

The InChIKey is KRGWNZKCRWZIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.4H2O/c1-11-8-14-15(9-12(11)2)17-10-18-16(14)19-13-6-4-3-5-7-13;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;7-6-4-2-1-3-5-6;2*1-2;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;2*1-2H3;4*1H2.

What are the key properties of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate?

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate has a molecular weight of 667.30 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;tetrahydrate is sourced from PubChem (CID 159015339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).