[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium

C25H33N4O2+ — CID 8998491

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+]Cc2nc3ccccc3c(=O)n2CC(N)=O)C(C)C)cc1
InChIInChI=1S/C25H32N4O2/c1-4-5-8-18-11-13-19(14-12-18)24(17(2)3)27-15-23-28-21-10-7-6-9-20(21)25(31)29(23)16-22(26)30/h6-7,9-14,17,24,27H,4-5,8,15-16H2,1-3H3,(H2,26,30)/p+1/t24-/m0/s1
InChIKeyHOMURKBAGZSYRD-DEOSSOPVSA-O
MW421.57 g/mol
LogP2.69
Rot. Bonds10

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium (PubChem CID 8998491) has the molecular formula C25H33N4O2+ and a molecular weight of 421.57 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium
PubChem CID8998491
Molecular FormulaC25H33N4O2+
Molecular Weight421.57 g/mol
Exact Mass421.26
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+]Cc2nc3ccccc3c(=O)n2CC(N)=O)C(C)C)cc1
InChIInChI=1S/C25H32N4O2/c1-4-5-8-18-11-13-19(14-12-18)24(17(2)3)27-15-23-28-21-10-7-6-9-20(21)25(31)29(23)16-22(26)30/h6-7,9-14,17,24,27H,4-5,8,15-16H2,1-3H3,(H2,26,30)/p+1/t24-/m0/s1
InChIKeyHOMURKBAGZSYRD-DEOSSOPVSA-O
XLogP2.69
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923695
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 8688250
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
2-[2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 51565414
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-cyclooctylazanium
CID 8558706
2-[4-oxo-2-[[1-(4-sulfamoylphenyl)ethylamino]methyl]quinazolin-3-yl]acetamide
CID 47010900
1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
CID 7614296
2-[2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 8538765
2-(2-ethyl-4-oxoquinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 51981540
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
3-(3-butyl-4-oxoquinazolin-2-yl)propanoic acid
CID 61394549

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium (CID 8998491) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium is CCCCc1ccc([C@@H]([NH2+]Cc2nc3ccccc3c(=O)n2CC(N)=O)C(C)C)cc1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium?
The InChIKey is HOMURKBAGZSYRD-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H32N4O2/c1-4-5-8-18-11-13-19(14-12-18)24(17(2)3)27-15-23-28-21-10-7-6-9-20(21)25(31)29(23)16-22(26)30/h6-7,9-14,17,24,27H,4-5,8,15-16H2,1-3H3,(H2,26,30)/p+1/t24-/m0/s1.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium has a molecular weight of 421.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(4-butylphenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 8998491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).