8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane

C22H21Br3Cl2N4O2 — CID 167635882

IUPAC8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane
SMILESC.C.CC(=O)OCc1ccc2cnc(Cl)nc2c1Br.Clc1ncc2ccc(CBr)c(Br)c2n1
InChIInChI=1S/C11H8BrClN2O2.C9H5Br2ClN2.2CH4/c1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;10-3-5-1-2-6-4-13-9(12)14-8(6)7(5)11;;/h2-4H,5H2,1H3;1-2,4H,3H2;2*1H4
InChIKeyOLUOQGJGJFJDMP-UHFFFAOYSA-N
MW684.05 g/mol
LogP8.32
Rot. Bonds3

About 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane

8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane (PubChem CID 167635882) has the molecular formula C22H21Br3Cl2N4O2 and a molecular weight of 684.05 g/mol. Its IUPAC name is 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane.

Molecular Properties

Compound Name8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane
PubChem CID167635882
Molecular FormulaC22H21Br3Cl2N4O2
Molecular Weight684.05 g/mol
Exact Mass679.86
IUPAC Name8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane
SMILESC.C.CC(=O)OCc1ccc2cnc(Cl)nc2c1Br.Clc1ncc2ccc(CBr)c(Br)c2n1
InChIInChI=1S/C11H8BrClN2O2.C9H5Br2ClN2.2CH4/c1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;10-3-5-1-2-6-4-13-9(12)14-8(6)7(5)11;;/h2-4H,5H2,1H3;1-2,4H,3H2;2*1H4
InChIKeyOLUOQGJGJFJDMP-UHFFFAOYSA-N
XLogP8.32
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.05
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane with MolForge

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Related Compounds

(8-Bromo-2-chloroquinazolin-7-yl)methyl acetate
CID 117908680
(8-Bromo-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-7-yl)methyl acetate
CID 117909254
[8-Bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate
CID 123251009
[8-Bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane
CID 144797287
8-Bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate
CID 160946297
(8-Bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline
CID 161030277
(8-Bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;4-(4-methylpiperazin-1-yl)aniline
CID 161567070

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane?
The IUPAC name of 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane (CID 167635882) is 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane.
What is the SMILES notation for 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane?
The canonical SMILES for 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane is C.C.CC(=O)OCc1ccc2cnc(Cl)nc2c1Br.Clc1ncc2ccc(CBr)c(Br)c2n1.
What is the InChIKey of 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane?
The InChIKey is OLUOQGJGJFJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2.C9H5Br2ClN2.2CH4/c1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;10-3-5-1-2-6-4-13-9(12)14-8(6)7(5)11;;/h2-4H,5H2,1H3;1-2,4H,3H2;2*1H4.
What are the key properties of 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane?
8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane has a molecular weight of 684.05 g/mol, XLogP of 8.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane is sourced from PubChem (CID 167635882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).