N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide

C22H17BrN4O2 — CID 71761877

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C22H17BrN4O2/c1-29-18-8-5-14(6-9-18)22(28)27-17-7-10-20-19(12-17)21(25-13-24-20)26-16-4-2-3-15(23)11-16/h2-13H,1H3,(H,27,28)(H,24,25,26)
InChIKeyZYBSAEGXTRCFIT-UHFFFAOYSA-N
MW449.31 g/mol
LogP5.40
Rot. Bonds5

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide (PubChem CID 71761877) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
PubChem CID71761877
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C22H17BrN4O2/c1-29-18-8-5-14(6-9-18)22(28)27-17-7-10-20-19(12-17)21(25-13-24-20)26-16-4-2-3-15(23)11-16/h2-13H,1H3,(H,27,28)(H,24,25,26)
InChIKeyZYBSAEGXTRCFIT-UHFFFAOYSA-N
XLogP5.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
N-hydroxy-4-[2-[[4-(4-methoxyanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164577998
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
CID 45141352
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide (CID 71761877) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide?
The InChIKey is ZYBSAEGXTRCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c1-29-18-8-5-14(6-9-18)22(28)27-17-7-10-20-19(12-17)21(25-13-24-20)26-16-4-2-3-15(23)11-16/h2-13H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide has a molecular weight of 449.31 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 71761877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).