1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione

C9H10N4O3 — CID 112598004

IUPAC1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCn1ccnc1CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N4O3/c1-12-3-2-10-6(12)5-13-8(15)4-7(14)11-9(13)16/h2-3H,4-5H2,1H3,(H,11,14,16)
InChIKeyOYXDUUCDXAWIOC-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.61
Rot. Bonds2

About 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione

1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 112598004) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID112598004
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCn1ccnc1CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N4O3/c1-12-3-2-10-6(12)5-13-8(15)4-7(14)11-9(13)16/h2-3H,4-5H2,1H3,(H,11,14,16)
InChIKeyOYXDUUCDXAWIOC-UHFFFAOYSA-N
XLogP-0.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylimidazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112600629
1-[2-(1-methylimidazol-2-yl)ethyl]imidazolidine-2,4-dione
CID 114531954
1-[2-(1-methylimidazol-2-yl)ethyl]piperazine-2,6-dione
CID 114531283
1-[(2-methylpyrimidin-4-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 112597826
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 112598017
3-[(1-methylimidazol-2-yl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 166202423
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
2-[(1-methylimidazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 171533329
1-(1-methylcyclopentyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811706
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64970996
4-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboxylic acid
CID 114528845

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 112598004) is 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione is Cn1ccnc1CN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OYXDUUCDXAWIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-12-3-2-10-6(12)5-13-8(15)4-7(14)11-9(13)16/h2-3H,4-5H2,1H3,(H,11,14,16).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 222.20 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).