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

C38H52ClN6O4- — CID 161057088

IUPACaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate
SMILESCC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O.[C-]#C
InChIInChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.C2H.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;3*1-2;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;2*1-2H3;1H;4*1H2/q;;;;;-1;;;;
InChIKeyFYMNMEBUWLRZBN-UHFFFAOYSA-N
MW692.33 g/mol
LogP7.12
Rot. Bonds2

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

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate (PubChem CID 161057088) has the molecular formula C38H52ClN6O4- and a molecular weight of 692.33 g/mol. Its IUPAC name is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate.

Molecular Properties

Compound Nameaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate
PubChem CID161057088
Molecular FormulaC38H52ClN6O4-
Molecular Weight692.33 g/mol
Exact Mass691.37
IUPAC Nameaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate
SMILESCC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O.[C-]#C
InChIInChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.C2H.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;3*1-2;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;2*1-2H3;1H;4*1H2/q;;;;;-1;;;;
InChIKeyFYMNMEBUWLRZBN-UHFFFAOYSA-N
XLogP7.12
TPSA215.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.33
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
Aminoisoquinoline, 15
CID 24863584
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-amine
CID 25190631
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
N-[2-[2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 2832017
N-{2-[(E)-2-(4-chlorophenyl)-1-ethenyl]benzo[g]quinazolin-4-yl}-N-[2-(diethylamino)ethyl]amine
CID 5718145
2-[5-[3-Chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530605
6-(2-chlorophenyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
CID 44142044
2-(2-chlorophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167882

Frequently Asked Questions

What is the IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate?
The IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate (CID 161057088) is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate.
What is the SMILES notation for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate?
The canonical SMILES for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate is CC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O.[C-]#C.
What is the InChIKey of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate?
The InChIKey is FYMNMEBUWLRZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.C2H.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;3*1-2;;;;/h3-10H,1-2H3,(H,17,18,19);3-5H,1-2H3;1-5H,7H2;2*1-2H3;1H;4*1H2/q;;;;;-1;;;;.
What are the key properties of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate?
aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;ethyne;tetrahydrate has a molecular weight of 692.33 g/mol, XLogP of 7.12, 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;ethyne;tetrahydrate is sourced from PubChem (CID 161057088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).