[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea

C16H15N5O3 — CID 4688077

IUPAC[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea
SMILESCc1c(C=NNC(N)=O)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C16H15N5O3/c1-10-12(7-17)14(22)21(9-11-5-3-2-4-6-11)15(23)13(10)8-19-20-16(18)24/h2-6,8,23H,9H2,1H3,(H3,18,20,24)
InChIKeyNYCSOVIKLLDUID-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.78
Rot. Bonds4

About [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea

[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea (PubChem CID 4688077) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea.

Molecular Properties

Compound Name[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea
PubChem CID4688077
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea
SMILESCc1c(C=NNC(N)=O)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C16H15N5O3/c1-10-12(7-17)14(22)21(9-11-5-3-2-4-6-11)15(23)13(10)8-19-20-16(18)24/h2-6,8,23H,9H2,1H3,(H3,18,20,24)
InChIKeyNYCSOVIKLLDUID-UHFFFAOYSA-N
XLogP0.78
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylidene]acetamide
CID 3520955
1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
CID 4155677
5-[(2-benzoylphenyl)iminomethyl]-1-benzyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669282
4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
CID 4185910
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzenesulfonamide
CID 851490
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051

Frequently Asked Questions

What is the IUPAC name of [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea?
The IUPAC name of [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea (CID 4688077) is [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea.
What is the SMILES notation for [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea?
The canonical SMILES for [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea is Cc1c(C=NNC(N)=O)c(O)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea?
The InChIKey is NYCSOVIKLLDUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-10-12(7-17)14(22)21(9-11-5-3-2-4-6-11)15(23)13(10)8-19-20-16(18)24/h2-6,8,23H,9H2,1H3,(H3,18,20,24).
What are the key properties of [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea?
[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea has a molecular weight of 325.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea is sourced from PubChem (CID 4688077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).