(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine

C13H13N3O4 — CID 5416282

IUPAC(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(OC)nc(Oc2ccccc2/C=N/O)n1
InChIInChI=1S/C13H13N3O4/c1-18-11-7-12(19-2)16-13(15-11)20-10-6-4-3-5-9(10)8-14-17/h3-8,17H,1-2H3/b14-8+
InChIKeyLOGUXYNNYUMCAE-RIYZIHGNSA-N
MW275.26 g/mol
LogP2.09
Rot. Bonds5

About (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine

(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine (PubChem CID 5416282) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
PubChem CID5416282
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(OC)nc(Oc2ccccc2/C=N/O)n1
InChIInChI=1S/C13H13N3O4/c1-18-11-7-12(19-2)16-13(15-11)20-10-6-4-3-5-9(10)8-14-17/h3-8,17H,1-2H3/b14-8+
InChIKeyLOGUXYNNYUMCAE-RIYZIHGNSA-N
XLogP2.09
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine (CID 5416282) is (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine is COc1cc(OC)nc(Oc2ccccc2/C=N/O)n1.
What is the InChIKey of (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The InChIKey is LOGUXYNNYUMCAE-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-18-11-7-12(19-2)16-13(15-11)20-10-6-4-3-5-9(10)8-14-17/h3-8,17H,1-2H3/b14-8+.
What are the key properties of (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
(NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine has a molecular weight of 275.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 5416282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).