tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate

C17H19ClF2N4O2 — CID 175980399

IUPACtert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1nc(F)nc2c(F)cc(Cl)cc12
InChIInChI=1S/C17H19ClF2N4O2/c1-17(2,3)26-16(25)24-5-4-21-8-12(24)14-10-6-9(18)7-11(19)13(10)22-15(20)23-14/h6-7,12,21H,4-5,8H2,1-3H3
InChIKeyXFMBWDISQPJIOM-UHFFFAOYSA-N
MW384.81 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 175980399) has the molecular formula C17H19ClF2N4O2 and a molecular weight of 384.81 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID175980399
Molecular FormulaC17H19ClF2N4O2
Molecular Weight384.81 g/mol
Exact Mass384.12
IUPAC Nametert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1nc(F)nc2c(F)cc(Cl)cc12
InChIInChI=1S/C17H19ClF2N4O2/c1-17(2,3)26-16(25)24-5-4-21-8-12(24)14-10-6-9(18)7-11(19)13(10)22-15(20)23-14/h6-7,12,21H,4-5,8H2,1-3H3
InChIKeyXFMBWDISQPJIOM-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 175980399) is tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1nc(F)nc2c(F)cc(Cl)cc12.
What is the InChIKey of tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is XFMBWDISQPJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2/c1-17(2,3)26-16(25)24-5-4-21-8-12(24)14-10-6-9(18)7-11(19)13(10)22-15(20)23-14/h6-7,12,21H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 384.81 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175980399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).