2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one

C22H17Br2N3O — CID 135457231

IUPAC2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNC(c2ccccc2)c2ccccc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C22H17Br2N3O/c23-16-11-17-21(18(24)12-16)26-19(27-22(17)28)13-25-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,20,25H,13H2,(H,26,27,28)
InChIKeyBOIJDWSZERUDEE-UHFFFAOYSA-N
MW499.21 g/mol
LogP5.33
Rot. Bonds5

About 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one

2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one (PubChem CID 135457231) has the molecular formula C22H17Br2N3O and a molecular weight of 499.21 g/mol. Its IUPAC name is 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
PubChem CID135457231
Molecular FormulaC22H17Br2N3O
Molecular Weight499.21 g/mol
Exact Mass496.97
IUPAC Name2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNC(c2ccccc2)c2ccccc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C22H17Br2N3O/c23-16-11-17-21(18(24)12-16)26-19(27-22(17)28)13-25-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,20,25H,13H2,(H,26,27,28)
InChIKeyBOIJDWSZERUDEE-UHFFFAOYSA-N
XLogP5.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.21
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
6,8-dibromo-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135812566
6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135781280
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135729616
6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135812565
2-[(E)-2-anilinoethenyl]-6,8-dibromo-3H-quinazolin-4-one
CID 164609597
6,8-dibromo-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 154222644
4-ethyl-2-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136914099
4-ethyl-2-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136514512
2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135600489
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate
CID 135729755
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
CID 135850158

Frequently Asked Questions

What is the IUPAC name of 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The IUPAC name of 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one (CID 135457231) is 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The canonical SMILES for 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one is O=c1[nH]c(CNC(c2ccccc2)c2ccccc2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one?
The InChIKey is BOIJDWSZERUDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2N3O/c23-16-11-17-21(18(24)12-16)26-19(27-22(17)28)13-25-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,20,25H,13H2,(H,26,27,28).
What are the key properties of 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one?
2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one has a molecular weight of 499.21 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one is sourced from PubChem (CID 135457231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).