tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate

C25H23BrN4O2 — CID 69013932

IUPACtert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc2nc(N)nc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C25H23BrN4O2/c1-25(2,3)32-23(31)19-10-5-4-9-18(19)15-11-12-21-20(13-15)22(30-24(27)29-21)28-17-8-6-7-16(26)14-17/h4-14H,1-3H3,(H3,27,28,29,30)
InChIKeyYOIWVOSBDLDJFC-UHFFFAOYSA-N
MW491.39 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate

tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate (PubChem CID 69013932) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
PubChem CID69013932
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC Nametert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc2nc(N)nc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C25H23BrN4O2/c1-25(2,3)32-23(31)19-10-5-4-9-18(19)15-11-12-21-20(13-15)22(30-24(27)29-21)28-17-8-6-7-16(26)14-17/h4-14H,1-3H3,(H3,27,28,29,30)
InChIKeyYOIWVOSBDLDJFC-UHFFFAOYSA-N
XLogP6.34
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
4-N-(3-bromophenyl)-6-[2-(dimethylamino)phenyl]quinazoline-2,4-diamine
CID 69015346
6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
CID 69013442
3-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-N,N-diethylbenzamide
CID 69017846
N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
CID 87658081
4-N-(3-bromophenyl)-6-(6-fluoro-3-pyridinyl)quinazoline-2,4-diamine
CID 69014089
4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
CID 69013542
[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 69015649
4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
CID 69017284
4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
CID 69013791
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate
CID 67943866
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate?
The IUPAC name of tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate (CID 69013932) is tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate?
The canonical SMILES for tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1ccc2nc(N)nc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate?
The InChIKey is YOIWVOSBDLDJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c1-25(2,3)32-23(31)19-10-5-4-9-18(19)15-11-12-21-20(13-15)22(30-24(27)29-21)28-17-8-6-7-16(26)14-17/h4-14H,1-3H3,(H3,27,28,29,30).
What are the key properties of tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate?
tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate has a molecular weight of 491.39 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate is sourced from PubChem (CID 69013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).