5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

C9H13N3O5 — CID 7335128

IUPAC5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CO)(CO)/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O5/c1-9(3-13,4-14)10-2-5-6(15)11-8(17)12-7(5)16/h2,5,13-14H,3-4H2,1H3,(H2,11,12,15,16,17)/b10-2+
InChIKeyQPEKIHITJLZNPJ-WTDSWWLTSA-N
MW243.22 g/mol
LogP-2.22
Rot. Bonds4

About 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7335128) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7335128
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CO)(CO)/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O5/c1-9(3-13,4-14)10-2-5-6(15)11-8(17)12-7(5)16/h2,5,13-14H,3-4H2,1H3,(H2,11,12,15,16,17)/b10-2+
InChIKeyQPEKIHITJLZNPJ-WTDSWWLTSA-N
XLogP-2.22
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (CID 7335128) is 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is CC(CO)(CO)/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is QPEKIHITJLZNPJ-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-9(3-13,4-14)10-2-5-6(15)11-8(17)12-7(5)16/h2,5,13-14H,3-4H2,1H3,(H2,11,12,15,16,17)/b10-2+.
What are the key properties of 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 243.22 g/mol, XLogP of -2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7335128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).