[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate

C20H20BrN3O2 — CID 123251009

IUPAC[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate
SMILESCCCc1ccc(Nc2ncc3ccc(COC(C)=O)c(Br)c3n2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-3-4-14-5-9-17(10-6-14)23-20-22-11-15-7-8-16(12-26-13(2)25)18(21)19(15)24-20/h5-11H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyRGTOPDJVHFGLGM-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.15
Rot. Bonds6

About [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate

[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate (PubChem CID 123251009) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate.

Molecular Properties

Compound Name[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate
PubChem CID123251009
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate
SMILESCCCc1ccc(Nc2ncc3ccc(COC(C)=O)c(Br)c3n2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-3-4-14-5-9-17(10-6-14)23-20-22-11-15-7-8-16(12-26-13(2)25)18(21)19(15)24-20/h5-11H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyRGTOPDJVHFGLGM-UHFFFAOYSA-N
XLogP5.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate 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

N-[2-bromo-4-[(2-fluorophenyl)methoxymethyl]phenyl]quinazolin-2-amine
CID 139768592
(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
N-[2-bromo-4-[(2-fluorophenyl)methoxymethyl]phenyl]quinazolin-2-amine;hydrochloride
CID 139768591
[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
8-Bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;methane
CID 167635882
Ethyl 4-[[5-[(8-bromoquinazolin-2-yl)amino]-2-methylphenyl]carbamoyl]benzoate
CID 172312472
Ethyl 4-[[5-[(6-bromoquinazolin-2-yl)amino]-2-methylphenyl]carbamoyl]benzoate
CID 172312490
Ethyl 4-[[4-[(8-bromoquinazolin-2-yl)amino]-2-methylphenyl]carbamoyl]benzoate
CID 172312494

Frequently Asked Questions

What is the IUPAC name of [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate?
The IUPAC name of [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate (CID 123251009) is [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate.
What is the SMILES notation for [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate?
The canonical SMILES for [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate is CCCc1ccc(Nc2ncc3ccc(COC(C)=O)c(Br)c3n2)cc1.
What is the InChIKey of [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate?
The InChIKey is RGTOPDJVHFGLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-3-4-14-5-9-17(10-6-14)23-20-22-11-15-7-8-16(12-26-13(2)25)18(21)19(15)24-20/h5-11H,3-4,12H2,1-2H3,(H,22,23,24).
What are the key properties of [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate?
[8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate has a molecular weight of 414.30 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate is sourced from PubChem (CID 123251009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).