tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate

C17H21ClN4O2 — CID 24752963

IUPACtert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)14-12-6-4-5-7-13(12)19-15(18)20-14/h4-7H,8-11H2,1-3H3
InChIKeyZBSOMMYUMAVBCI-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 24752963) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID24752963
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Nametert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)14-12-6-4-5-7-13(12)19-15(18)20-14/h4-7H,8-11H2,1-3H3
InChIKeyZBSOMMYUMAVBCI-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate (CID 24752963) is tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZBSOMMYUMAVBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)14-12-6-4-5-7-13(12)19-15(18)20-14/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 24752963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).