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

C25H25Cl3N6O2 — CID 87841791

IUPACtert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1.Clc1nc(Cl)c2ccccc2n1
InChIInChI=1S/C17H21ClN4O2.C8H4Cl2N2/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;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-7H,8-11H2,1-3H3;1-4H
InChIKeyPPQMDHNDBNDYEQ-UHFFFAOYSA-N
MW547.87 g/mol
LogP6.28
Rot. Bonds1

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

tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline (PubChem CID 87841791) has the molecular formula C25H25Cl3N6O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline.

Molecular Properties

Compound Nametert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline
PubChem CID87841791
Molecular FormulaC25H25Cl3N6O2
Molecular Weight547.87 g/mol
Exact Mass546.11
IUPAC Nametert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1.Clc1nc(Cl)c2ccccc2n1
InChIInChI=1S/C17H21ClN4O2.C8H4Cl2N2/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;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-7H,8-11H2,1-3H3;1-4H
InChIKeyPPQMDHNDBNDYEQ-UHFFFAOYSA-N
XLogP6.28
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline?
The IUPAC name of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline (CID 87841791) is tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline.
What is the SMILES notation for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline?
The canonical SMILES for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3ccccc23)CC1.Clc1nc(Cl)c2ccccc2n1.
What is the InChIKey of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline?
The InChIKey is PPQMDHNDBNDYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.C8H4Cl2N2/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;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-7H,8-11H2,1-3H3;1-4H.
What are the key properties of tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline?
tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline has a molecular weight of 547.87 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate;2,4-dichloroquinazoline is sourced from PubChem (CID 87841791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).