6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C17H14BrN3O4 — CID 135960454

IUPAC6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccc(Br)cc3c(=O)[nH]2)cc1O
InChIInChI=1S/C17H14BrN3O4/c1-25-14-5-2-9(6-13(14)22)8-19-17(24)15-20-12-4-3-10(18)7-11(12)16(23)21-15/h2-7,22H,8H2,1H3,(H,19,24)(H,20,21,23)
InChIKeySMVKWLRXPYDSRS-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.33
Rot. Bonds4

About 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135960454) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135960454
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccc(Br)cc3c(=O)[nH]2)cc1O
InChIInChI=1S/C17H14BrN3O4/c1-25-14-5-2-9(6-13(14)22)8-19-17(24)15-20-12-4-3-10(18)7-11(12)16(23)21-15/h2-7,22H,8H2,1H3,(H,19,24)(H,20,21,23)
InChIKeySMVKWLRXPYDSRS-UHFFFAOYSA-N
XLogP2.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide with MolForge

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Related Compounds

ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
2-(4-bromo-2-hydroxyphenyl)-N-[(4-methoxy-3-sulfamoylphenyl)methyl]acetamide
CID 166195849
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
5-bromo-2-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27164512
2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
N-(2-methoxyphenyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 137108213
3,4-dimethoxy-N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzamide
CID 110666084

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135960454) is 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1ccc(CNC(=O)c2nc3ccc(Br)cc3c(=O)[nH]2)cc1O.
What is the InChIKey of 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is SMVKWLRXPYDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-25-14-5-2-9(6-13(14)22)8-19-17(24)15-20-12-4-3-10(18)7-11(12)16(23)21-15/h2-7,22H,8H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 404.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135960454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).