1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

C13H19N3O4 — CID 7462065

IUPAC1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C[C@@H]1CCCO1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H19N3O4/c1-8(14-7-9-5-4-6-20-9)10-11(17)15(2)13(19)16(3)12(10)18/h9-10H,4-7H2,1-3H3/b14-8+/t9-/m0/s1
InChIKeyVSIPAYLLYIHOQE-PFMRQGHBSA-N
MW281.31 g/mol
LogP0.29
Rot. Bonds3

About 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7462065) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7462065
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C[C@@H]1CCCO1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H19N3O4/c1-8(14-7-9-5-4-6-20-9)10-11(17)15(2)13(19)16(3)12(10)18/h9-10H,4-7H2,1-3H3/b14-8+/t9-/m0/s1
InChIKeyVSIPAYLLYIHOQE-PFMRQGHBSA-N
XLogP0.29
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462066
(5R)-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7462035
1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7505819
6-hydroxy-1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 136897085
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886
5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7509797
1-benzyl-6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 937936
1-methyl-3-(oxolan-2-ylmethyl)imidazolidin-2-one
CID 117026456
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
3-cyano-1,1-dimethyl-2-(oxolan-2-ylmethyl)guanidine
CID 121235172
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7462065) is 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\C[C@@H]1CCCO1)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VSIPAYLLYIHOQE-PFMRQGHBSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(14-7-9-5-4-6-20-9)10-11(17)15(2)13(19)16(3)12(10)18/h9-10H,4-7H2,1-3H3/b14-8+/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 281.31 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).