tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate

C20H24BrClN4O3 — CID 163747388

IUPACtert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(=O)C1CN(c2nc(C)nc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrClN4O3/c1-11(27)17-10-25(6-7-26(17)19(28)29-20(3,4)5)18-13-8-14(21)15(22)9-16(13)23-12(2)24-18/h8-9,17H,6-7,10H2,1-5H3
InChIKeyLNALYPQENKFIMW-UHFFFAOYSA-N
MW483.79 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 163747388) has the molecular formula C20H24BrClN4O3 and a molecular weight of 483.79 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID163747388
Molecular FormulaC20H24BrClN4O3
Molecular Weight483.79 g/mol
Exact Mass482.07
IUPAC Nametert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(=O)C1CN(c2nc(C)nc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrClN4O3/c1-11(27)17-10-25(6-7-26(17)19(28)29-20(3,4)5)18-13-8-14(21)15(22)9-16(13)23-12(2)24-18/h8-9,17H,6-7,10H2,1-5H3
InChIKeyLNALYPQENKFIMW-UHFFFAOYSA-N
XLogP4.37
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.79
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
CID 144829282
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tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118010462
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tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
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CID 171413218
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CID 166595218
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314755
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate (CID 163747388) is tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate is CC(=O)C1CN(c2nc(C)nc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is LNALYPQENKFIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O3/c1-11(27)17-10-25(6-7-26(17)19(28)29-20(3,4)5)18-13-8-14(21)15(22)9-16(13)23-12(2)24-18/h8-9,17H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 483.79 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 163747388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).