[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea

C9H12N4O3 — CID 135455310

IUPAC[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea
SMILESCc1ncc(CO)c(/C=N/NC(N)=O)c1O
InChIInChI=1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+
InChIKeyIGAITZANDFTCMJ-KGVSQERTSA-N
MW224.22 g/mol
LogP-0.41
Rot. Bonds3

About [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea

[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea (PubChem CID 135455310) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea
PubChem CID135455310
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea
SMILESCc1ncc(CO)c(/C=N/NC(N)=O)c1O
InChIInChI=1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+
InChIKeyIGAITZANDFTCMJ-KGVSQERTSA-N
XLogP-0.41
TPSA120.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea?
The IUPAC name of [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea (CID 135455310) is [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea?
The canonical SMILES for [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea is Cc1ncc(CO)c(/C=N/NC(N)=O)c1O.
What is the InChIKey of [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea?
The InChIKey is IGAITZANDFTCMJ-KGVSQERTSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+.
What are the key properties of [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea?
[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea has a molecular weight of 224.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]urea is sourced from PubChem (CID 135455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).