5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C9H13N3O4 — CID 7461036

IUPAC5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCCO)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O4/c1-5(10-3-2-4-13)6-7(14)11-9(16)12-8(6)15/h6,13H,2-4H2,1H3,(H2,11,12,14,15,16)/b10-5+
InChIKeyMICLSNNAWGRKKS-BJMVGYQFSA-N
MW227.22 g/mol
LogP-1.19
Rot. Bonds4

About 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461036) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461036
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCCO)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O4/c1-5(10-3-2-4-13)6-7(14)11-9(16)12-8(6)15/h6,13H,2-4H2,1H3,(H2,11,12,14,15,16)/b10-5+
InChIKeyMICLSNNAWGRKKS-BJMVGYQFSA-N
XLogP-1.19
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461036) is 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\CCCO)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MICLSNNAWGRKKS-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(10-3-2-4-13)6-7(14)11-9(16)12-8(6)15/h6,13H,2-4H2,1H3,(H2,11,12,14,15,16)/b10-5+.
What are the key properties of 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 227.22 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).