2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C12H12N4O3 — CID 135824191

IUPAC2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cccc(O)c2O)n1
InChIInChI=1S/C12H12N4O3/c1-7-5-10(18)15-12(14-7)16-13-6-8-3-2-4-9(17)11(8)19/h2-6,17,19H,1H3,(H2,14,15,16,18)/b13-6+
InChIKeyNTRWWNBVDANYSI-AWNIVKPZSA-N
MW260.25 g/mol
LogP0.94
Rot. Bonds3

About 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135824191) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135824191
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cccc(O)c2O)n1
InChIInChI=1S/C12H12N4O3/c1-7-5-10(18)15-12(14-7)16-13-6-8-3-2-4-9(17)11(8)19/h2-6,17,19H,1H3,(H2,14,15,16,18)/b13-6+
InChIKeyNTRWWNBVDANYSI-AWNIVKPZSA-N
XLogP0.94
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135421727
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135685050
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135693146
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
2-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135454039
2-[(2E)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135676351
2-[2-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 135619124
2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136787959
2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135747235

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135824191) is 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cccc(O)c2O)n1.
What is the InChIKey of 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NTRWWNBVDANYSI-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-5-10(18)15-12(14-7)16-13-6-8-3-2-4-9(17)11(8)19/h2-6,17,19H,1H3,(H2,14,15,16,18)/b13-6+.
What are the key properties of 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 260.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135824191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).