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

C48H97ClN6O4 — CID 159688027

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

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate (PubChem CID 159688027) has the molecular formula C48H97ClN6O4 and a molecular weight of 857.80 g/mol. Its IUPAC name is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate.

Molecular Properties

• Compound Name: aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate
• PubChem CID: 159688027
• Molecular Formula: C48H97ClN6O4
• Molecular Weight: 857.80 g/mol
• Exact Mass: 856.73
• IUPAC Name: aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.CC.CCC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O
• InChI: InChI=1S/C16H15N3.C10H9ClN2.C6H7N.C3H8.C2H6.11CH4.4H2O/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;1-3-2;1-2;;;;;;;;;;;;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;3H2,1-2H3;1-2H3;11*1H4;4*1H2
• InChIKey: MINDUYMTGRSZRV-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 215.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.80
LogP ≤ 5	14.30
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;methane;propane;tetrahydrate?

The IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate (CID 159688027) is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate.

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

The canonical SMILES for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate is C.C.C.C.C.C.C.C.C.C.C.CC.CCC.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;methane;propane;tetrahydrate?

The InChIKey is MINDUYMTGRSZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C10H9ClN2.C6H7N.C3H8.C2H6.11CH4.4H2O/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;1-3-2;1-2;;;;;;;;;;;;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;3H2,1-2H3;1-2H3;11*1H4;4*1H2.

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

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;propane;tetrahydrate has a molecular weight of 857.80 g/mol, XLogP of 14.30, 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;methane;propane;tetrahydrate is sourced from PubChem (CID 159688027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).