4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one

C7H13N3O3 — CID 176684581

IUPAC4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one
SMILES[H]/N=C1\NC(=O)NC(CO)C1(C)CO
InChIInChI=1S/C7H13N3O3/c1-7(3-12)4(2-11)9-6(13)10-5(7)8/h4,11-12H,2-3H2,1H3,(H3,8,9,10,13)
InChIKeyRWPMHFZVYLWWIJ-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.36
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one

4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one (PubChem CID 176684581) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one
PubChem CID176684581
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one
SMILES[H]/N=C1\NC(=O)NC(CO)C1(C)CO
InChIInChI=1S/C7H13N3O3/c1-7(3-12)4(2-11)9-6(13)10-5(7)8/h4,11-12H,2-3H2,1H3,(H3,8,9,10,13)
InChIKeyRWPMHFZVYLWWIJ-UHFFFAOYSA-N
XLogP-1.36
TPSA105.44 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-4-hydroxy-6-imino-1,3-diazinan-2-one
CID 153466566
5-imino-4,4-dimethylimidazolidin-2-one
CID 138058722
7-ethyl-4-imino-1,3-diazaspiro[4.5]decan-2-one
CID 138389647
1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
CID 169190428
5-imino-4-methyl-4-(2-phenylethyl)imidazolidin-2-one
CID 138389208
1-(cyclopropylmethyl)-4-imino-5,5-dimethylimidazolidin-2-one
CID 138391112
5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
CID 141227238
5-ethyl-6-imino-5-propyl-1,3-diazinane-2,4-dione
CID 138111717
4-imino-5-(1-phenylethyl)imidazolidin-2-one
CID 138389193
4-(2-bromo-4-methylphenyl)-5-iminoimidazolidin-2-one
CID 138391344
4-imino-1,5-dimethyl-5-(2-phenylethyl)imidazolidin-2-one
CID 138388722
5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 11140231

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one?
The IUPAC name of 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one (CID 176684581) is 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one?
The canonical SMILES for 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one is [H]/N=C1\NC(=O)NC(CO)C1(C)CO.
What is the InChIKey of 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one?
The InChIKey is RWPMHFZVYLWWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-7(3-12)4(2-11)9-6(13)10-5(7)8/h4,11-12H,2-3H2,1H3,(H3,8,9,10,13).
What are the key properties of 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one?
4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one has a molecular weight of 187.20 g/mol, XLogP of -1.36, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 176684581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).