N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate

C17H19Br2N3O2 — CID 160598444

IUPACN-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3cc(Br)c(C)c(Br)c3)c2cc1C.O.O
InChIInChI=1S/C17H15Br2N3.2H2O/c1-9-4-13-16(5-10(9)2)20-8-21-17(13)22-12-6-14(18)11(3)15(19)7-12;;/h4-8H,1-3H3,(H,20,21,22);2*1H2
InChIKeyMJBICWLFMBLRLA-UHFFFAOYSA-N
MW457.17 g/mol
LogP4.17
Rot. Bonds2

About N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate

N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate (PubChem CID 160598444) has the molecular formula C17H19Br2N3O2 and a molecular weight of 457.17 g/mol. Its IUPAC name is N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate.

Molecular Properties

Compound NameN-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
PubChem CID160598444
Molecular FormulaC17H19Br2N3O2
Molecular Weight457.17 g/mol
Exact Mass454.98
IUPAC NameN-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
SMILESCc1cc2ncnc(Nc3cc(Br)c(C)c(Br)c3)c2cc1C.O.O
InChIInChI=1S/C17H15Br2N3.2H2O/c1-9-4-13-16(5-10(9)2)20-8-21-17(13)22-12-6-14(18)11(3)15(19)7-12;;/h4-8H,1-3H3,(H,20,21,22);2*1H2
InChIKeyMJBICWLFMBLRLA-UHFFFAOYSA-N
XLogP4.17
TPSA100.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.17
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
2,6-dichloro-4-[(6,7-dimethylquinazolin-4-yl)amino]phenol;dihydrate
CID 162053328
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
CID 159537873
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
4-[(6,7-dimethylquinazolin-4-yl)amino]phenol
CID 18685574
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
4-[(6,7-dimethylquinazolin-4-yl)amino]-2-iodophenol
CID 18685568
N-[4-[(S)-amino(phenyl)methyl]phenyl]-6,7-dimethylquinazolin-4-amine
CID 159200740
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
[5-bromo-2-[(6,7-dimethylquinazolin-4-yl)amino]phenyl]methanol
CID 18685581
but-1-ene;3-N-(6,7-dimethylquinazolin-4-yl)benzene-1,3-diamine;ethane
CID 142974670
N-(2-bromo-4-phenoxyphenyl)-6,7-dimethylquinazolin-4-amine;hydrochloride
CID 159999209

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate?
The IUPAC name of N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate (CID 160598444) is N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate.
What is the SMILES notation for N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate?
The canonical SMILES for N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate is Cc1cc2ncnc(Nc3cc(Br)c(C)c(Br)c3)c2cc1C.O.O.
What is the InChIKey of N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate?
The InChIKey is MJBICWLFMBLRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N3.2H2O/c1-9-4-13-16(5-10(9)2)20-8-21-17(13)22-12-6-14(18)11(3)15(19)7-12;;/h4-8H,1-3H3,(H,20,21,22);2*1H2.
What are the key properties of N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate?
N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate has a molecular weight of 457.17 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromo-4-methylphenyl)-6,7-dimethylquinazolin-4-amine;dihydrate is sourced from PubChem (CID 160598444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).