aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate

C36H48N6O4 — CID 159992930

IUPACaniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate
SMILESCC.CC.COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cc1cc2cncnc2cc1C.Nc1ccccc1.O.O
InChIInChI=1S/C16H15N3O2.C10H10N2.C6H7N.2C2H6.2H2O/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11;1-7-3-9-5-11-6-12-10(9)4-8(7)2;7-6-4-2-1-3-5-6;2*1-2;;/h3-10H,1-2H3,(H,17,18,19);3-6H,1-2H3;1-5H,7H2;2*1-2H3;2*1H2
InChIKeyQYZMVLQIWNCYGD-UHFFFAOYSA-N
MW628.82 g/mol
LogP7.31
Rot. Bonds4

About aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate

aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate (PubChem CID 159992930) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate.

Molecular Properties

Compound Nameaniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate
PubChem CID159992930
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Nameaniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate
SMILESCC.CC.COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cc1cc2cncnc2cc1C.Nc1ccccc1.O.O
InChIInChI=1S/C16H15N3O2.C10H10N2.C6H7N.2C2H6.2H2O/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11;1-7-3-9-5-11-6-12-10(9)4-8(7)2;7-6-4-2-1-3-5-6;2*1-2;;/h3-10H,1-2H3,(H,17,18,19);3-6H,1-2H3;1-5H,7H2;2*1-2H3;2*1H2
InChIKeyQYZMVLQIWNCYGD-UHFFFAOYSA-N
XLogP7.31
TPSA171.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;2-methylpropan-1-amine
CID 145172275
6,7-dimethoxy-N-[4-[(R)-phenyl(propylamino)methyl]phenyl]quinazolin-4-amine
CID 122628612
ethane;methane;methylidenevanadium;6-methyl-N-phenyl-7-phosphanyloxyquinazolin-4-amine
CID 161379653
N-(3-ethenylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 24936078
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
N-[4-[(S)-amino(phenyl)methyl]phenyl]-6,7-dimethylquinazolin-4-amine
CID 159200740
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167

Frequently Asked Questions

What is the IUPAC name of aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate?
The IUPAC name of aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate (CID 159992930) is aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate.
What is the SMILES notation for aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate?
The canonical SMILES for aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate is CC.CC.COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cc1cc2cncnc2cc1C.Nc1ccccc1.O.O.
What is the InChIKey of aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate?
The InChIKey is QYZMVLQIWNCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C10H10N2.C6H7N.2C2H6.2H2O/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11;1-7-3-9-5-11-6-12-10(9)4-8(7)2;7-6-4-2-1-3-5-6;2*1-2;;/h3-10H,1-2H3,(H,17,18,19);3-6H,1-2H3;1-5H,7H2;2*1-2H3;2*1H2.
What are the key properties of aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate?
aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate has a molecular weight of 628.82 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;6,7-dimethoxy-N-phenylquinazolin-4-amine;6,7-dimethylquinazoline;ethane;dihydrate is sourced from PubChem (CID 159992930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).