1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea

C22H18BrN5O2 — CID 44569335

IUPAC1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
SMILESCOc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C22H18BrN5O2/c1-30-18-4-2-3-16(11-18)26-21-19-12-17(9-10-20(19)24-13-25-21)28-22(29)27-15-7-5-14(23)6-8-15/h2-13H,1H3,(H,24,25,26)(H2,27,28,29)
InChIKeyUESGKRWPTDQXDU-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.79
Rot. Bonds5

About 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea

1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea (PubChem CID 44569335) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
PubChem CID44569335
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
SMILESCOc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C22H18BrN5O2/c1-30-18-4-2-3-16(11-18)26-21-19-12-17(9-10-20(19)24-13-25-21)28-22(29)27-15-7-5-14(23)6-8-15/h2-13H,1H3,(H,24,25,26)(H2,27,28,29)
InChIKeyUESGKRWPTDQXDU-UHFFFAOYSA-N
XLogP5.79
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
CID 166972075
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
1-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-3-(3-methoxyphenyl)urea
CID 11684784
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
N-(4-bromophenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269383

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea (CID 44569335) is 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea is COc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea?
The InChIKey is UESGKRWPTDQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-30-18-4-2-3-16(11-18)26-21-19-12-17(9-10-20(19)24-13-25-21)28-22(29)27-15-7-5-14(23)6-8-15/h2-13H,1H3,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea?
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea has a molecular weight of 464.32 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 44569335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).