tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate

C33H30BrN5O4 — CID 68905181

IUPACtert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1)c1ccccc1
InChIInChI=1S/C33H30BrN5O4/c1-33(2,3)43-32(41)39(26-10-5-4-6-11-26)38-31(40)23-14-12-22(13-15-23)20-42-27-16-17-29-28(19-27)30(36-21-35-29)37-25-9-7-8-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37)
InChIKeyVDJOSFYQMYMRPM-UHFFFAOYSA-N
MW640.54 g/mol
LogP7.80
Rot. Bonds7

About tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate

tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate (PubChem CID 68905181) has the molecular formula C33H30BrN5O4 and a molecular weight of 640.54 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
PubChem CID68905181
Molecular FormulaC33H30BrN5O4
Molecular Weight640.54 g/mol
Exact Mass639.15
IUPAC Nametert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1)c1ccccc1
InChIInChI=1S/C33H30BrN5O4/c1-33(2,3)43-32(41)39(26-10-5-4-6-11-26)38-31(40)23-14-12-22(13-15-23)20-42-27-16-17-29-28(19-27)30(36-21-35-29)37-25-9-7-8-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37)
InChIKeyVDJOSFYQMYMRPM-UHFFFAOYSA-N
XLogP7.80
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate with MolForge

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Related Compounds

[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate
CID 87618639
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
CID 23883890
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine
CID 71616700
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate (CID 68905181) is tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate is CC(C)(C)OC(=O)N(NC(=O)c1ccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate?
The InChIKey is VDJOSFYQMYMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN5O4/c1-33(2,3)43-32(41)39(26-10-5-4-6-11-26)38-31(40)23-14-12-22(13-15-23)20-42-27-16-17-29-28(19-27)30(36-21-35-29)37-25-9-7-8-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37).
What are the key properties of tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate?
tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate has a molecular weight of 640.54 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68905181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).