4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide

C21H32BrN5O3 — CID 14180630

IUPAC4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide
SMILESBr.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(N)=O)C(N)=N2)C1CCCCC1
InChIInChI=1S/C21H31N5O3.BrH/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-29-17-9-10-18-15(12-17)13-26(14-19(22)27)21(23)24-18;/h9-10,12,16H,2-8,11,13-14H2,1H3,(H2,22,27)(H2,23,24);1H
InChIKeyNZAOHFJTRNMBKK-UHFFFAOYSA-N
MW482.42 g/mol
LogP2.46
Rot. Bonds8

About 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide

4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide (PubChem CID 14180630) has the molecular formula C21H32BrN5O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide.

Molecular Properties

Compound Name4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide
PubChem CID14180630
Molecular FormulaC21H32BrN5O3
Molecular Weight482.42 g/mol
Exact Mass481.17
IUPAC Name4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide
SMILESBr.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(N)=O)C(N)=N2)C1CCCCC1
InChIInChI=1S/C21H31N5O3.BrH/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-29-17-9-10-18-15(12-17)13-26(14-19(22)27)21(23)24-18;/h9-10,12,16H,2-8,11,13-14H2,1H3,(H2,22,27)(H2,23,24);1H
InChIKeyNZAOHFJTRNMBKK-UHFFFAOYSA-N
XLogP2.46
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide?
The IUPAC name of 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide (CID 14180630) is 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide.
What is the SMILES notation for 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide?
The canonical SMILES for 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide is Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(N)=O)C(N)=N2)C1CCCCC1.
What is the InChIKey of 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide?
The InChIKey is NZAOHFJTRNMBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.BrH/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-29-17-9-10-18-15(12-17)13-26(14-19(22)27)21(23)24-18;/h9-10,12,16H,2-8,11,13-14H2,1H3,(H2,22,27)(H2,23,24);1H.
What are the key properties of 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide?
4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide has a molecular weight of 482.42 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(2-amino-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide;hydrobromide is sourced from PubChem (CID 14180630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).