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

C33H30BrN5O4 — CID 87618639

IUPAC[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate
SMILESCC(C)(C)N(C(=O)ONC(=O)c1cccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1)c1ccccc1
InChIInChI=1S/C33H30BrN5O4/c1-33(2,3)39(26-13-5-4-6-14-26)32(41)43-38-31(40)23-10-7-9-22(17-23)20-42-27-15-16-29-28(19-27)30(36-21-35-29)37-25-12-8-11-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37)
InChIKeyVSMQUNXRJHNINM-UHFFFAOYSA-N
MW640.54 g/mol
LogP7.80
Rot. Bonds7

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

[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate (PubChem CID 87618639) has the molecular formula C33H30BrN5O4 and a molecular weight of 640.54 g/mol. Its IUPAC name is [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate
PubChem CID87618639
Molecular FormulaC33H30BrN5O4
Molecular Weight640.54 g/mol
Exact Mass639.15
IUPAC Name[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate
SMILESCC(C)(C)N(C(=O)ONC(=O)c1cccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1)c1ccccc1
InChIInChI=1S/C33H30BrN5O4/c1-33(2,3)39(26-13-5-4-6-14-26)32(41)43-38-31(40)23-10-7-9-22(17-23)20-42-27-15-16-29-28(19-27)30(36-21-35-29)37-25-12-8-11-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37)
InChIKeyVSMQUNXRJHNINM-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 [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
CID 68905181
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine
CID 71616700
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
CID 44564192
4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine
CID 11432571

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate?
The IUPAC name of [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate (CID 87618639) is [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate.
What is the SMILES notation for [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate?
The canonical SMILES for [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate is CC(C)(C)N(C(=O)ONC(=O)c1cccc(COc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1)c1ccccc1.
What is the InChIKey of [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate?
The InChIKey is VSMQUNXRJHNINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN5O4/c1-33(2,3)39(26-13-5-4-6-14-26)32(41)43-38-31(40)23-10-7-9-22(17-23)20-42-27-15-16-29-28(19-27)30(36-21-35-29)37-25-12-8-11-24(34)18-25/h4-19,21H,20H2,1-3H3,(H,38,40)(H,35,36,37).
What are the key properties of [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate?
[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-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 [[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate is sourced from PubChem (CID 87618639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).