tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate

C18H19BrClFN4O3 — CID 172803133

IUPACtert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)F)c3c(Cl)cc(Br)cc3n2)CC1
InChIInChI=1S/C18H19BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-22-12-9-10(19)8-11(20)13(12)14(23-16)15(21)26/h8-9H,4-7H2,1-3H3
InChIKeyRDIIZWXZWCSNFG-UHFFFAOYSA-N
MW473.73 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate (PubChem CID 172803133) has the molecular formula C18H19BrClFN4O3 and a molecular weight of 473.73 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate
PubChem CID172803133
Molecular FormulaC18H19BrClFN4O3
Molecular Weight473.73 g/mol
Exact Mass472.03
IUPAC Nametert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)F)c3c(Cl)cc(Br)cc3n2)CC1
InChIInChI=1S/C18H19BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-22-12-9-10(19)8-11(20)13(12)14(23-16)15(21)26/h8-9H,4-7H2,1-3H3
InChIKeyRDIIZWXZWCSNFG-UHFFFAOYSA-N
XLogP4.21
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate (CID 172803133) is tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)F)c3c(Cl)cc(Br)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate?
The InChIKey is RDIIZWXZWCSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-22-12-9-10(19)8-11(20)13(12)14(23-16)15(21)26/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate has a molecular weight of 473.73 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 172803133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).