tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate

C18H22ClFN4O2 — CID 139540046

IUPACtert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
SMILESCc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C18H22ClFN4O2/c1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKQHNLZVYAZGKKW-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 139540046) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID139540046
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Nametert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
SMILESCc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
InChIInChI=1S/C18H22ClFN4O2/c1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKQHNLZVYAZGKKW-UHFFFAOYSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 159475523
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644390
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate (CID 139540046) is tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate is Cc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.
What is the InChIKey of tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is KQHNLZVYAZGKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 380.85 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 139540046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).