1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea

C7H12N4O6 — CID 11482027

IUPAC1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea
SMILESO=C(NCO)NC1(CO)C(=O)NC(=O)N1CO
InChIInChI=1S/C7H12N4O6/c12-1-7(10-5(16)8-2-13)4(15)9-6(17)11(7)3-14/h12-14H,1-3H2,(H2,8,10,16)(H,9,15,17)
InChIKeyRTSZEMMATDGWSU-UHFFFAOYSA-N
MW248.19 g/mol
LogP-3.57
Rot. Bonds4

About 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea

1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea (PubChem CID 11482027) has the molecular formula C7H12N4O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea
PubChem CID11482027
Molecular FormulaC7H12N4O6
Molecular Weight248.19 g/mol
Exact Mass248.08
IUPAC Name1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea
SMILESO=C(NCO)NC1(CO)C(=O)NC(=O)N1CO
InChIInChI=1S/C7H12N4O6/c12-1-7(10-5(16)8-2-13)4(15)9-6(17)11(7)3-14/h12-14H,1-3H2,(H2,8,10,16)(H,9,15,17)
InChIKeyRTSZEMMATDGWSU-UHFFFAOYSA-N
XLogP-3.57
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.19
LogP ≤ 5-3.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea?
The IUPAC name of 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea (CID 11482027) is 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea.
What is the SMILES notation for 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea?
The canonical SMILES for 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea is O=C(NCO)NC1(CO)C(=O)NC(=O)N1CO.
What is the InChIKey of 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea?
The InChIKey is RTSZEMMATDGWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O6/c12-1-7(10-5(16)8-2-13)4(15)9-6(17)11(7)3-14/h12-14H,1-3H2,(H2,8,10,16)(H,9,15,17).
What are the key properties of 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea?
1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea has a molecular weight of 248.19 g/mol, XLogP of -3.57, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-(hydroxymethyl)urea is sourced from PubChem (CID 11482027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).