tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate

C18H24BrN3O3 — CID 178029382

IUPACtert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)20-10-6-4-5-7-15-21-14-11-12(19)8-9-13(14)16(23)22-15/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyDFHRAPDRIMMBFH-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate

tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate (PubChem CID 178029382) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
PubChem CID178029382
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)20-10-6-4-5-7-15-21-14-11-12(19)8-9-13(14)16(23)22-15/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyDFHRAPDRIMMBFH-UHFFFAOYSA-N
XLogP3.92
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate (CID 178029382) is tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCc1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate?
The InChIKey is DFHRAPDRIMMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)20-10-6-4-5-7-15-21-14-11-12(19)8-9-13(14)16(23)22-15/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate?
tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate has a molecular weight of 410.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate is sourced from PubChem (CID 178029382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).