tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate

C25H23ClN4O2 — CID 134276267

IUPACtert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc2cc(-c3ccccc3Cl)cc(-c3cccc(N)c3)c2n1
InChIInChI=1S/C25H23ClN4O2/c1-25(2,3)32-24(31)30-23-28-14-17-11-16(19-9-4-5-10-21(19)26)13-20(22(17)29-23)15-7-6-8-18(27)12-15/h4-14H,27H2,1-3H3,(H,28,29,30,31)
InChIKeyOHJKTZQRQFOAGR-UHFFFAOYSA-N
MW446.94 g/mol
LogP6.55
Rot. Bonds3

About tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate

tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate (PubChem CID 134276267) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate
PubChem CID134276267
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Nametert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc2cc(-c3ccccc3Cl)cc(-c3cccc(N)c3)c2n1
InChIInChI=1S/C25H23ClN4O2/c1-25(2,3)32-24(31)30-23-28-14-17-11-16(19-9-4-5-10-21(19)26)13-20(22(17)29-23)15-7-6-8-18(27)12-15/h4-14H,27H2,1-3H3,(H,28,29,30,31)
InChIKeyOHJKTZQRQFOAGR-UHFFFAOYSA-N
XLogP6.55
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 142211425
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tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
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2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate
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CID 53229690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate (CID 134276267) is tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc2cc(-c3ccccc3Cl)cc(-c3cccc(N)c3)c2n1.
What is the InChIKey of tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate?
The InChIKey is OHJKTZQRQFOAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-25(2,3)32-24(31)30-23-28-14-17-11-16(19-9-4-5-10-21(19)26)13-20(22(17)29-23)15-7-6-8-18(27)12-15/h4-14H,27H2,1-3H3,(H,28,29,30,31).
What are the key properties of tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate?
tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate has a molecular weight of 446.94 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate is sourced from PubChem (CID 134276267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).