tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate

C48H65BrN8O8 — CID 158047005

IUPACtert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Br)cccc23)CC1
InChIInChI=1S/C24H32N4O4.C17H21BrN4O2.C7H12O2/c1-23(2,3)31-19(29)11-10-17-8-7-9-18-20(17)25-16-26-21(18)27-12-14-28(15-13-27)22(30)32-24(4,5)6;1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-12-5-4-6-13(18)14(12)19-11-20-15;1-5-6(8)9-7(2,3)4/h7-11,16H,12-15H2,1-6H3;4-6,11H,7-10H2,1-3H3;5H,1H2,2-4H3/b11-10+;;
InChIKeyFJAQMKDIXMEAGY-BGNBUWATSA-N
MW962.00 g/mol
LogP9.01
Rot. Bonds5

About tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate

tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate (PubChem CID 158047005) has the molecular formula C48H65BrN8O8 and a molecular weight of 962.00 g/mol. Its IUPAC name is tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate
PubChem CID158047005
Molecular FormulaC48H65BrN8O8
Molecular Weight962.00 g/mol
Exact Mass960.41
IUPAC Nametert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Br)cccc23)CC1
InChIInChI=1S/C24H32N4O4.C17H21BrN4O2.C7H12O2/c1-23(2,3)31-19(29)11-10-17-8-7-9-18-20(17)25-16-26-21(18)27-12-14-28(15-13-27)22(30)32-24(4,5)6;1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-12-5-4-6-13(18)14(12)19-11-20-15;1-5-6(8)9-7(2,3)4/h7-11,16H,12-15H2,1-6H3;4-6,11H,7-10H2,1-3H3;5H,1H2,2-4H3/b11-10+;;
InChIKeyFJAQMKDIXMEAGY-BGNBUWATSA-N
XLogP9.01
TPSA169.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.00
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate with MolForge

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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-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 174240534
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
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
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933626
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate?
The IUPAC name of tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate (CID 158047005) is tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate.
What is the SMILES notation for tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate?
The canonical SMILES for tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate is C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Br)cccc23)CC1.
What is the InChIKey of tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate?
The InChIKey is FJAQMKDIXMEAGY-BGNBUWATSA-N. The full InChI is InChI=1S/C24H32N4O4.C17H21BrN4O2.C7H12O2/c1-23(2,3)31-19(29)11-10-17-8-7-9-18-20(17)25-16-26-21(18)27-12-14-28(15-13-27)22(30)32-24(4,5)6;1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-12-5-4-6-13(18)14(12)19-11-20-15;1-5-6(8)9-7(2,3)4/h7-11,16H,12-15H2,1-6H3;4-6,11H,7-10H2,1-3H3;5H,1H2,2-4H3/b11-10+;;.
What are the key properties of tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate?
tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate has a molecular weight of 962.00 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[8-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl prop-2-enoate is sourced from PubChem (CID 158047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).