3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C26H26BrN7O2 — CID 158308713

IUPAC3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1cc(C)c2c(c1)-c1c(nc(N)[nH]c1=O)CC2.Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2
InChIInChI=1S/C14H15N3O.C12H11BrN4O/c1-7-5-8(2)9-3-4-11-12(10(9)6-7)13(18)17-14(15)16-11;13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18);3-4H,1-2,14H2,(H3,15,16,17,18)
InChIKeyGNKJPYOKYIHVAF-UHFFFAOYSA-N
MW548.45 g/mol
LogP3.20
Rot. Bonds

About 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 158308713) has the molecular formula C26H26BrN7O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID158308713
Molecular FormulaC26H26BrN7O2
Molecular Weight548.45 g/mol
Exact Mass547.13
IUPAC Name3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1cc(C)c2c(c1)-c1c(nc(N)[nH]c1=O)CC2.Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2
InChIInChI=1S/C14H15N3O.C12H11BrN4O/c1-7-5-8(2)9-3-4-11-12(10(9)6-7)13(18)17-14(15)16-11;13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18);3-4H,1-2,14H2,(H3,15,16,17,18)
InChIKeyGNKJPYOKYIHVAF-UHFFFAOYSA-N
XLogP3.20
TPSA169.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 158308713) is 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Cc1cc(C)c2c(c1)-c1c(nc(N)[nH]c1=O)CC2.Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2.
What is the InChIKey of 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is GNKJPYOKYIHVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O.C12H11BrN4O/c1-7-5-8(2)9-3-4-11-12(10(9)6-7)13(18)17-14(15)16-11;13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18);3-4H,1-2,14H2,(H3,15,16,17,18).
What are the key properties of 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 548.45 g/mol, XLogP of 3.20, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 158308713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).