3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

C9H16N4O4 — CID 89143772

IUPAC3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESC=CN(C(=O)N=C(N)N)C1CC(O)C(CO)O1
InChIInChI=1S/C9H16N4O4/c1-2-13(9(16)12-8(10)11)7-3-5(15)6(4-14)17-7/h2,5-7,14-15H,1,3-4H2,(H4,10,11,12,16)
InChIKeyYISJJCMFAHLIHH-UHFFFAOYSA-N
MW244.25 g/mol
LogP-1.71
Rot. Bonds3

About 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (PubChem CID 89143772) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
PubChem CID89143772
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESC=CN(C(=O)N=C(N)N)C1CC(O)C(CO)O1
InChIInChI=1S/C9H16N4O4/c1-2-13(9(16)12-8(10)11)7-3-5(15)6(4-14)17-7/h2,5-7,14-15H,1,3-4H2,(H4,10,11,12,16)
InChIKeyYISJJCMFAHLIHH-UHFFFAOYSA-N
XLogP-1.71
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
2-(hydroxymethyl)-5-prop-2-enyloxolan-3-ol
CID 130147586
CID 59914550
CID 59914550
CID 59996261
CID 59996261
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 101368145
N-[amino-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoylamino]methylidene]formamide
CID 88554016
1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487245
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The IUPAC name of 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (CID 89143772) is 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.
What is the SMILES notation for 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The canonical SMILES for 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is C=CN(C(=O)N=C(N)N)C1CC(O)C(CO)O1.
What is the InChIKey of 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The InChIKey is YISJJCMFAHLIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-2-13(9(16)12-8(10)11)7-3-5(15)6(4-14)17-7/h2,5-7,14-15H,1,3-4H2,(H4,10,11,12,16).
What are the key properties of 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea has a molecular weight of 244.25 g/mol, XLogP of -1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is sourced from PubChem (CID 89143772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).