azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate

C18H17Br2Cl3N6O — CID 157202370

IUPACazane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate
SMILESCc1ccc2c(Cl)nc(Cl)nc2c1Br.Cc1ccc2c(N)nc(Cl)nc2c1Br.N.O
InChIInChI=1S/C9H5BrCl2N2.C9H7BrClN3.H3N.H2O/c1-4-2-3-5-7(6(4)10)13-9(12)14-8(5)11;1-4-2-3-5-7(6(4)10)13-9(11)14-8(5)12;;/h2-3H,1H3;2-3H,1H3,(H2,12,13,14);1H3;1H2
InChIKeyYVSINSBZDYTBBV-UHFFFAOYSA-N
MW599.54 g/mol
LogP6.28
Rot. Bonds

About azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate

azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate (PubChem CID 157202370) has the molecular formula C18H17Br2Cl3N6O and a molecular weight of 599.54 g/mol. Its IUPAC name is azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate.

Molecular Properties

Compound Nameazane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate
PubChem CID157202370
Molecular FormulaC18H17Br2Cl3N6O
Molecular Weight599.54 g/mol
Exact Mass595.89
IUPAC Nameazane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate
SMILESCc1ccc2c(Cl)nc(Cl)nc2c1Br.Cc1ccc2c(N)nc(Cl)nc2c1Br.N.O
InChIInChI=1S/C9H5BrCl2N2.C9H7BrClN3.H3N.H2O/c1-4-2-3-5-7(6(4)10)13-9(12)14-8(5)11;1-4-2-3-5-7(6(4)10)13-9(11)14-8(5)12;;/h2-3H,1H3;2-3H,1H3,(H2,12,13,14);1H3;1H2
InChIKeyYVSINSBZDYTBBV-UHFFFAOYSA-N
XLogP6.28
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane
CID 159859261
5-amino-7-chloro-2-methyl-1,6-naphthyridine-8-carbonitrile
CID 100988447
2-chloro-5-fluoro-8-methylquinazolin-4-amine
CID 130051304
2-chloro-8-(trifluoromethyl)quinazolin-4-amine
CID 34181622
2,4,8-trichloro-7-methoxyquinazoline
CID 170552146
8-bromo-2,7-dimethyl-3H-quinazolin-4-one
CID 135894574
4-chloro-8-methylquinazolin-2-amine
CID 10035504
7-bromo-2,4,6-trichloro-8-fluoroquinazoline;ethane
CID 156797358
7-bromo-2,4-dichloro-6-fluoro-8-iodoquinazoline
CID 170926123
4-amino-2-chloroquinazolin-7-ol
CID 136693537
4-bromo-5-methyl-1H-benzimidazol-2-amine
CID 130051699
azane;8-bromo-2-chloro-6-methoxyquinazolin-4-amine;8-bromo-2,4-dichloro-6-methoxyquinazoline;8-bromo-6-methoxy-1H-quinazoline-2,4-dione
CID 158076280

Frequently Asked Questions

What is the IUPAC name of azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate?
The IUPAC name of azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate (CID 157202370) is azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate.
What is the SMILES notation for azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate?
The canonical SMILES for azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate is Cc1ccc2c(Cl)nc(Cl)nc2c1Br.Cc1ccc2c(N)nc(Cl)nc2c1Br.N.O.
What is the InChIKey of azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate?
The InChIKey is YVSINSBZDYTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2N2.C9H7BrClN3.H3N.H2O/c1-4-2-3-5-7(6(4)10)13-9(12)14-8(5)11;1-4-2-3-5-7(6(4)10)13-9(11)14-8(5)12;;/h2-3H,1H3;2-3H,1H3,(H2,12,13,14);1H3;1H2.
What are the key properties of azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate?
azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate has a molecular weight of 599.54 g/mol, XLogP of 6.28, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;8-bromo-2-chloro-7-methylquinazolin-4-amine;8-bromo-2,4-dichloro-7-methylquinazoline;hydrate is sourced from PubChem (CID 157202370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).