tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane

C20H27BrClN5O3 — CID 144829282

IUPACtert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O
InChIInChI=1S/C18H21BrClN5O3.C2H6/c1-18(2,3)28-17(27)25-5-4-24(8-14(25)15(21)26)16-10-6-11(19)12(20)7-13(10)22-9-23-16;1-2/h6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);1-2H3
InChIKeyPMDQYZQOIOCIDO-UHFFFAOYSA-N
MW500.83 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane

tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane (PubChem CID 144829282) has the molecular formula C20H27BrClN5O3 and a molecular weight of 500.83 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
PubChem CID144829282
Molecular FormulaC20H27BrClN5O3
Molecular Weight500.83 g/mol
Exact Mass499.10
IUPAC Nametert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O
InChIInChI=1S/C18H21BrClN5O3.C2H6/c1-18(2,3)28-17(27)25-5-4-24(8-14(25)15(21)26)16-10-6-11(19)12(20)7-13(10)22-9-23-16;1-2/h6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);1-2H3
InChIKeyPMDQYZQOIOCIDO-UHFFFAOYSA-N
XLogP3.98
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118010462
tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 163747388
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
CID 164925312
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 146471910
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 144586444
4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;ethane
CID 144829202
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane (CID 144829282) is tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.
What is the InChIKey of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane?
The InChIKey is PMDQYZQOIOCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5O3.C2H6/c1-18(2,3)28-17(27)25-5-4-24(8-14(25)15(21)26)16-10-6-11(19)12(20)7-13(10)22-9-23-16;1-2/h6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);1-2H3.
What are the key properties of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane?
tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane has a molecular weight of 500.83 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 144829282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).