N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide

C22H23BrN4O2 — CID 44564167

IUPACN-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(OCCN(C)C)c(Br)c3)c2c1
InChIInChI=1S/C22H23BrN4O2/c1-4-22(28)26-16-6-7-19-17(13-16)20(25-14-24-19)12-15-5-8-21(18(23)11-15)29-10-9-27(2)3/h4-8,11,13-14H,1,9-10,12H2,2-3H3,(H,26,28)
InChIKeySCZGGXAQLKXIRE-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide

N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564167) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564167
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC NameN-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(OCCN(C)C)c(Br)c3)c2c1
InChIInChI=1S/C22H23BrN4O2/c1-4-22(28)26-16-6-7-19-17(13-16)20(25-14-24-19)12-15-5-8-21(18(23)11-15)29-10-9-27(2)3/h4-8,11,13-14H,1,9-10,12H2,2-3H3,(H,26,28)
InChIKeySCZGGXAQLKXIRE-UHFFFAOYSA-N
XLogP4.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methylquinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11155432
N-(4-methyl-2-(pyrrolidin-1-yl)quinazolin-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11189610
2-(4-methoxyphenoxy)-N-(4-methyl-2-(pyrrolidin-1-yl)quinazolin-6-yl)acetamide
CID 11440762
N-(4-acetamidophenyl)-2-quinazolin-4-yloxyacetamide
CID 2379207
N4-[2-(4-allyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509558
N4-[2-(4-ethoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509561
N4-[2-(4-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509562
N4-[2-(4-isopropoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509563
N4-[2-(4-butoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509564
4,6-Quinazolinediamine, N4-[2-[4-(pentyloxy)phenyl]ethyl]-
CID 509565
N4-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 509566
N-[4-[(3-Bromophenyl)amino]-7-(3-morpholinopropoxy)quinazoline-6-yl]acrylamide
CID 9897300

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide (CID 44564167) is N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3ccc(OCCN(C)C)c(Br)c3)c2c1.
What is the InChIKey of N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is SCZGGXAQLKXIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-4-22(28)26-16-6-7-19-17(13-16)20(25-14-24-19)12-15-5-8-21(18(23)11-15)29-10-9-27(2)3/h4-8,11,13-14H,1,9-10,12H2,2-3H3,(H,26,28).
What are the key properties of N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 455.36 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]methyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).