5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

C15H14N4O3 — CID 135828600

IUPAC5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncc(CO)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C15H14N4O3/c1-8-14(21)11(9(7-20)5-16-8)6-17-10-2-3-12-13(4-10)19-15(22)18-12/h2-6,20-21H,7H2,1H3,(H2,18,19,22)/b17-6+
InChIKeyOPPAKFRGYKRDHY-UBKPWBPPSA-N
MW298.30 g/mol
LogP1.51
Rot. Bonds3

About 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 135828600) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID135828600
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncc(CO)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C15H14N4O3/c1-8-14(21)11(9(7-20)5-16-8)6-17-10-2-3-12-13(4-10)19-15(22)18-12/h2-6,20-21H,7H2,1H3,(H2,18,19,22)/b17-6+
InChIKeyOPPAKFRGYKRDHY-UBKPWBPPSA-N
XLogP1.51
TPSA114.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135855273
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
CID 135828772
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
6-hydroxy-4-methyl-2-oxo-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]-1H-pyridine-3-carbonitrile
CID 3545752
4-[(2,3-dimethylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 5149631
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 135828796
5-[(2-hydroxy-4-methylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4516447

Frequently Asked Questions

What is the IUPAC name of 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 135828600) is 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is Cc1ncc(CO)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O.
What is the InChIKey of 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OPPAKFRGYKRDHY-UBKPWBPPSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-8-14(21)11(9(7-20)5-16-8)6-17-10-2-3-12-13(4-10)19-15(22)18-12/h2-6,20-21H,7H2,1H3,(H2,18,19,22)/b17-6+.
What are the key properties of 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 298.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 135828600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).