5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one

C17H15BrFN3O2 — CID 155463928

IUPAC5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyOQEKIEUPKQBLJD-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.47
Rot. Bonds4

About 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one

5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one (PubChem CID 155463928) has the molecular formula C17H15BrFN3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
PubChem CID155463928
Molecular FormulaC17H15BrFN3O2
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC Name5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23)
InChIKeyOQEKIEUPKQBLJD-UHFFFAOYSA-N
XLogP3.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one;tert-butyl 3-[2-(2-bromoethoxy)-5-chlorophenyl]benzoate;tert-butyl 3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoate
CID 165091606
3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
CID 155571567
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175144
6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 29185311
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 75466914
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
1-[2-fluoro-6-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 60678107
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The IUPAC name of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one (CID 155463928) is 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one is COc1ccc(CN(C)c2nc3c(F)ccc(Br)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
The InChIKey is OQEKIEUPKQBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2/c1-22(9-10-3-5-11(24-2)6-4-10)17-20-15-13(19)8-7-12(18)14(15)16(23)21-17/h3-8H,9H2,1-2H3,(H,20,21,23).
What are the key properties of 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one?
5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one has a molecular weight of 392.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 155463928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).