2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate

C32H31BrN6O4 — CID 160547949

IUPAC2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate
SMILESCOC(=O)c1ccccc1C1CC(=O)c2c(C)nc(N)nc2C1.Cc1nc(N)nc2c1C(=O)CC(c1ccccc1Br)C2
InChIInChI=1S/C17H17N3O3.C15H14BrN3O/c1-9-15-13(20-17(18)19-9)7-10(8-14(15)21)11-5-3-4-6-12(11)16(22)23-2;1-8-14-12(19-15(17)18-8)6-9(7-13(14)20)10-4-2-3-5-11(10)16/h3-6,10H,7-8H2,1-2H3,(H2,18,19,20);2-5,9H,6-7H2,1H3,(H2,17,18,19)
InChIKeyQXRHNUDZQFDFAG-UHFFFAOYSA-N
MW643.54 g/mol
LogP5.11
Rot. Bonds3

About 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate

2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate (PubChem CID 160547949) has the molecular formula C32H31BrN6O4 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate.

Molecular Properties

Compound Name2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate
PubChem CID160547949
Molecular FormulaC32H31BrN6O4
Molecular Weight643.54 g/mol
Exact Mass642.16
IUPAC Name2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate
SMILESCOC(=O)c1ccccc1C1CC(=O)c2c(C)nc(N)nc2C1.Cc1nc(N)nc2c1C(=O)CC(c1ccccc1Br)C2
InChIInChI=1S/C17H17N3O3.C15H14BrN3O/c1-9-15-13(20-17(18)19-9)7-10(8-14(15)21)11-5-3-4-6-12(11)16(22)23-2;1-8-14-12(19-15(17)18-8)6-9(7-13(14)20)10-4-2-3-5-11(10)16/h3-6,10H,7-8H2,1-2H3,(H2,18,19,20);2-5,9H,6-7H2,1H3,(H2,17,18,19)
InChIKeyQXRHNUDZQFDFAG-UHFFFAOYSA-N
XLogP5.11
TPSA164.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-7-(4-bromo-3-pyridinyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 71210265
N-[2-[2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)phenyl]phenyl]acetamide
CID 69451982
2-amino-7-(2-cyclopentyloxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 69450188
2-amino-7-[2-(3-methoxyphenyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 71210204
2-amino-4-methyl-7-(4-phenyl-3-pyridinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 71210258
2-amino-4-methyl-7-[2-[3-(trifluoromethyl)phenyl]phenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 71210232
2-amino-7-(4-chlorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 11948703
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
2-amino-7-(3-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 58269405
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29156655
2-amino-7-[2-(5,6-dimethoxypyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 69450194

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate?
The IUPAC name of 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate (CID 160547949) is 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate.
What is the SMILES notation for 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate?
The canonical SMILES for 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate is COC(=O)c1ccccc1C1CC(=O)c2c(C)nc(N)nc2C1.Cc1nc(N)nc2c1C(=O)CC(c1ccccc1Br)C2.
What is the InChIKey of 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate?
The InChIKey is QXRHNUDZQFDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C15H14BrN3O/c1-9-15-13(20-17(18)19-9)7-10(8-14(15)21)11-5-3-4-6-12(11)16(22)23-2;1-8-14-12(19-15(17)18-8)6-9(7-13(14)20)10-4-2-3-5-11(10)16/h3-6,10H,7-8H2,1-2H3,(H2,18,19,20);2-5,9H,6-7H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate?
2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate has a molecular weight of 643.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-bromophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one;methyl 2-(2-amino-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-7-yl)benzoate is sourced from PubChem (CID 160547949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).