tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

C23H25Cl2N5O2 — CID 118010397

IUPACtert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C23H25Cl2N5O2/c1-23(2,3)32-22(31)30-10-8-29(9-11-30)20-17-12-16(14-4-6-15(24)7-5-14)18(25)13-19(17)27-21(26)28-20/h4-7,12-13H,8-11H2,1-3H3,(H2,26,27,28)
InChIKeyVFNKRFOKUQQTAJ-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010397) has the molecular formula C23H25Cl2N5O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010397
Molecular FormulaC23H25Cl2N5O2
Molecular Weight474.39 g/mol
Exact Mass473.14
IUPAC Nametert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C23H25Cl2N5O2/c1-23(2,3)32-22(31)30-10-8-29(9-11-30)20-17-12-16(14-4-6-15(24)7-5-14)18(25)13-19(17)27-21(26)28-20/h4-7,12-13H,8-11H2,1-3H3,(H2,26,27,28)
InChIKeyVFNKRFOKUQQTAJ-UHFFFAOYSA-N
XLogP5.24
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010397) is tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is VFNKRFOKUQQTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2/c1-23(2,3)32-22(31)30-10-8-29(9-11-30)20-17-12-16(14-4-6-15(24)7-5-14)18(25)13-19(17)27-21(26)28-20/h4-7,12-13H,8-11H2,1-3H3,(H2,26,27,28).
What are the key properties of tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).