tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C18H22ClFN4O2 — CID 129227033

IUPACtert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12
InChIInChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyKMGSNJGPIRJQNR-LLVKDONJSA-N
MW380.85 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 129227033) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID129227033
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Nametert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12
InChIInChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyKMGSNJGPIRJQNR-LLVKDONJSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
CID 45379808
6-Chloro-4-(4-ethylpiperazin-1-yl)quinazoline
CID 24742050
Tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 24752963
1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-[4-[6-Chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137348773
6-Chloro-4-(4-methylpiperazin-1-yl)quinazoline
CID 24742049
1-(4-(6-Chloro-7-(2-fluorophenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118018888
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-butyl (3S,4S)-4-(2-amino-6-chloroquinazolin-7-yl)-3-fluoropiperidine-1-carboxylate
CID 156297188
1-[4-[6-Chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137348785
1-[4-[6-Chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137348786
tert-butyl 4-(2-amino-6-chloroquinazolin-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156297230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 129227033) is tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12.
What is the InChIKey of tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KMGSNJGPIRJQNR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 380.85 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129227033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).