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

C37H55ClN6O4 — CID 160556120

IUPACaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate
SMILESC.CC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O
InChIInChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.CH4.4H2O/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;1H4;4*1H2
InChIKeySYYRNWPAYXMDCE-UHFFFAOYSA-N
MW683.34 g/mol
LogP7.55
Rot. Bonds2

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

aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate (PubChem CID 160556120) has the molecular formula C37H55ClN6O4 and a molecular weight of 683.34 g/mol. Its IUPAC name is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate.

Molecular Properties

Compound Nameaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate
PubChem CID160556120
Molecular FormulaC37H55ClN6O4
Molecular Weight683.34 g/mol
Exact Mass682.40
IUPAC Nameaniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate
SMILESC.CC.CC.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(Nc3ccccc3)c2cc1C.Nc1ccccc1.O.O.O.O
InChIInChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.CH4.4H2O/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;1H4;4*1H2
InChIKeySYYRNWPAYXMDCE-UHFFFAOYSA-N
XLogP7.55
TPSA215.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.34
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
5-Methyl-6-[(pyren-1-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472845
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-[4-[(6-Isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
CID 91864650
2-[5-[3-Chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530605
6-(2-methylphenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 3234144

Frequently Asked Questions

What is the IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate?
The IUPAC name of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate (CID 160556120) is aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate.
What is the SMILES notation for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate?
The canonical SMILES for aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate is C.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;methane;tetrahydrate?
The InChIKey is SYYRNWPAYXMDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C10H9ClN2.C6H7N.2C2H6.CH4.4H2O/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;1H4;4*1H2.
What are the key properties of aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate?
aniline;4-chloro-6,7-dimethylquinazoline;6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane;tetrahydrate has a molecular weight of 683.34 g/mol, XLogP of 7.55, 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;tetrahydrate is sourced from PubChem (CID 160556120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).