N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide

C22H18BrN5O — CID 87658081

IUPACN-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C22H18BrN5O/c1-28(13-29)18-8-5-14(6-9-18)15-7-10-20-19(11-15)21(27-22(24)26-20)25-17-4-2-3-16(23)12-17/h2-13H,1H3,(H3,24,25,26,27)
InChIKeyNJHOBBRCWGIORN-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.98
Rot. Bonds5

About N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide

N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide (PubChem CID 87658081) has the molecular formula C22H18BrN5O and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
PubChem CID87658081
Molecular FormulaC22H18BrN5O
Molecular Weight448.32 g/mol
Exact Mass447.07
IUPAC NameN-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C22H18BrN5O/c1-28(13-29)18-8-5-14(6-9-18)15-7-10-20-19(11-15)21(27-22(24)26-20)25-17-4-2-3-16(23)12-17/h2-13H,1H3,(H3,24,25,26,27)
InChIKeyNJHOBBRCWGIORN-UHFFFAOYSA-N
XLogP4.98
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-N,N-diethylbenzamide
CID 69017846
4-N-(3-bromophenyl)-6-[2-(dimethylamino)phenyl]quinazoline-2,4-diamine
CID 69015346
4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
CID 69013542
4-N-(3-bromophenyl)-6-(6-fluoro-3-pyridinyl)quinazoline-2,4-diamine
CID 69014089
6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
CID 69013442
4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
CID 69013791
[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 69015649
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
CID 69017284
tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
CID 69013932
4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine
CID 69015312
4-(2-amino-4-hydrazinylquinazolin-6-yl)benzaldehyde
CID 87656285

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide?
The IUPAC name of N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide (CID 87658081) is N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide?
The canonical SMILES for N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide is CN(C=O)c1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1.
What is the InChIKey of N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide?
The InChIKey is NJHOBBRCWGIORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O/c1-28(13-29)18-8-5-14(6-9-18)15-7-10-20-19(11-15)21(27-22(24)26-20)25-17-4-2-3-16(23)12-17/h2-13H,1H3,(H3,24,25,26,27).
What are the key properties of N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide?
N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide has a molecular weight of 448.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide is sourced from PubChem (CID 87658081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).