3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid

C10H13N3O5 — CID 42427714

IUPAC3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
SMILESCN1C(=O)C(/C=N/CCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C10H13N3O5/c1-12-8(16)6(5-11-4-3-7(14)15)9(17)13(2)10(12)18/h5-6H,3-4H2,1-2H3,(H,14,15)/b11-5+
InChIKeyDQHJZRQFFQXXKM-VZUCSPMQSA-N
MW255.23 g/mol
LogP-0.80
Rot. Bonds4

About 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid

3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid (PubChem CID 42427714) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
PubChem CID42427714
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
SMILESCN1C(=O)C(/C=N/CCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C10H13N3O5/c1-12-8(16)6(5-11-4-3-7(14)15)9(17)13(2)10(12)18/h5-6H,3-4H2,1-2H3,(H,14,15)/b11-5+
InChIKeyDQHJZRQFFQXXKM-VZUCSPMQSA-N
XLogP-0.80
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid 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

3-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 40829948
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetate
CID 6991364
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
CID 6991365
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7001266
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168421
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168423
5-(Ethyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7410880
1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
CID 73165154
1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
CID 78174624
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 78455836

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The IUPAC name of 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid (CID 42427714) is 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid is CN1C(=O)C(/C=N/CCC(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The InChIKey is DQHJZRQFFQXXKM-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-12-8(16)6(5-11-4-3-7(14)15)9(17)13(2)10(12)18/h5-6H,3-4H2,1-2H3,(H,14,15)/b11-5+.
What are the key properties of 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 42427714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).