1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C17H27N5O4 — CID 7001000

IUPAC1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)C(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/b18-11+
InChIKeyREWVQWGNGGVTKE-WOJGMQOQSA-N
MW365.43 g/mol
LogP-0.48
Rot. Bonds5

About 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7001000) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7001000
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)C(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/b18-11+
InChIKeyREWVQWGNGGVTKE-WOJGMQOQSA-N
XLogP-0.48
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione 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

7,15-Dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
CID 123309118
7,15-Dimethyl-1,5-diaza-9,13-diazoniatricyclo[11.3.1.15,9]octadeca-8,13-diene-6,16,17,18-tetrone
CID 123442098
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
1,3-Dimethyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997915
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7000999
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
1,3-Dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059847
1,3-Dimethyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059848
1,3-Dimethyl-5-(3-morpholin-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059854
2-Piperazine-1,4-diium-1-ylethyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7102657
5-(2-Piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7102658

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7001000) is 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is CC(C)C(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is REWVQWGNGGVTKE-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-13H,5-10H2,1-4H3/b18-11+.
What are the key properties of 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 365.43 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7001000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).