tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate

C18H21BrClFN4O2 — CID 122602109

IUPACtert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21BrClFN4O2/c1-10-8-24(5-6-25(10)17(26)27-18(2,3)4)16-11-7-12(20)13(19)14(21)15(11)22-9-23-16/h7,9-10H,5-6,8H2,1-4H3
InChIKeyCXXVXIHDERMHHE-UHFFFAOYSA-N
MW459.75 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 122602109) has the molecular formula C18H21BrClFN4O2 and a molecular weight of 459.75 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID122602109
Molecular FormulaC18H21BrClFN4O2
Molecular Weight459.75 g/mol
Exact Mass458.05
IUPAC Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21BrClFN4O2/c1-10-8-24(5-6-25(10)17(26)27-18(2,3)4)16-11-7-12(20)13(19)14(21)15(11)22-9-23-16/h7,9-10H,5-6,8H2,1-4H3
InChIKeyCXXVXIHDERMHHE-UHFFFAOYSA-N
XLogP4.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate (CID 122602109) is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is CXXVXIHDERMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O2/c1-10-8-24(5-6-25(10)17(26)27-18(2,3)4)16-11-7-12(20)13(19)14(21)15(11)22-9-23-16/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 459.75 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122602109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).