2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C12H10Cl2N4O2 — CID 135458780

IUPAC2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C12H10Cl2N4O2/c1-6-2-10(19)17-12(16-6)18-15-5-7-3-8(13)4-9(14)11(7)20/h2-5,20H,1H3,(H2,16,17,18,19)/b15-5+
InChIKeyMCTCBIXMGIERBB-PJQLUOCWSA-N
MW313.14 g/mol
LogP2.54
Rot. Bonds3

About 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135458780) has the molecular formula C12H10Cl2N4O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135458780
Molecular FormulaC12H10Cl2N4O2
Molecular Weight313.14 g/mol
Exact Mass312.02
IUPAC Name2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C12H10Cl2N4O2/c1-6-2-10(19)17-12(16-6)18-15-5-7-3-8(13)4-9(14)11(7)20/h2-5,20H,1H3,(H2,16,17,18,19)/b15-5+
InChIKeyMCTCBIXMGIERBB-PJQLUOCWSA-N
XLogP2.54
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135458780) is 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc(Cl)cc(Cl)c2O)n1.
What is the InChIKey of 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MCTCBIXMGIERBB-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2/c1-6-2-10(19)17-12(16-6)18-15-5-7-3-8(13)4-9(14)11(7)20/h2-5,20H,1H3,(H2,16,17,18,19)/b15-5+.
What are the key properties of 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 313.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135458780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).