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

C12H12N4O4 — CID 135676163

IUPAC4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2O)n1
InChIInChI=1S/C12H12N4O4/c1-6-4-9(18)15-12(14-6)16-13-5-7-2-3-8(17)11(20)10(7)19/h2-5,17,19-20H,1H3,(H2,14,15,16,18)/b13-5+
InChIKeyIXRGWWQNQYAZHN-WLRTZDKTSA-N
MW276.25 g/mol
LogP0.64
Rot. Bonds3

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

4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135676163) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135676163
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2O)n1
InChIInChI=1S/C12H12N4O4/c1-6-4-9(18)15-12(14-6)16-13-5-7-2-3-8(17)11(20)10(7)19/h2-5,17,19-20H,1H3,(H2,14,15,16,18)/b13-5+
InChIKeyIXRGWWQNQYAZHN-WLRTZDKTSA-N
XLogP0.64
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135676163) is 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2O)n1.
What is the InChIKey of 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is IXRGWWQNQYAZHN-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6-4-9(18)15-12(14-6)16-13-5-7-2-3-8(17)11(20)10(7)19/h2-5,17,19-20H,1H3,(H2,14,15,16,18)/b13-5+.
What are the key properties of 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 276.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135676163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).