[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium

C21H25N4O2+ — CID 8695677

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)Cc2nc3ccccc3c(=O)n2CC(N)=O)c(C)c1
InChIInChI=1S/C21H24N4O2/c1-14-8-9-16(15(2)10-14)11-24(3)13-20-23-18-7-5-4-6-17(18)21(27)25(20)12-19(22)26/h4-10H,11-13H2,1-3H3,(H2,22,26)/p+1
InChIKeyNNTJXRSYJAIOFH-UHFFFAOYSA-O
MW365.46 g/mol
LogP0.71
Rot. Bonds6

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium (PubChem CID 8695677) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
PubChem CID8695677
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
SMILESCc1ccc(C[NH+](C)Cc2nc3ccccc3c(=O)n2CC(N)=O)c(C)c1
InChIInChI=1S/C21H24N4O2/c1-14-8-9-16(15(2)10-14)11-24(3)13-20-23-18-7-5-4-6-17(18)21(27)25(20)12-19(22)26/h4-10H,11-13H2,1-3H3,(H2,22,26)/p+1
InChIKeyNNTJXRSYJAIOFH-UHFFFAOYSA-O
XLogP0.71
TPSA82.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 8681201
2-[2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 8680424
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16572312
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
CID 8804996
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-cyclooctylazanium
CID 8558706
2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 8868552
2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522907
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926054
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 11931853

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium (CID 8695677) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium is Cc1ccc(C[NH+](C)Cc2nc3ccccc3c(=O)n2CC(N)=O)c(C)c1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium?
The InChIKey is NNTJXRSYJAIOFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-14-8-9-16(15(2)10-14)11-24(3)13-20-23-18-7-5-4-6-17(18)21(27)25(20)12-19(22)26/h4-10H,11-13H2,1-3H3,(H2,22,26)/p+1.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium has a molecular weight of 365.46 g/mol, XLogP of 0.71, 6 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-[(2,4-dimethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8695677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).