(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine

C13H13N3O3 — CID 6894367

IUPAC(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-9-7-12(18-2)16-13(15-9)19-11-5-3-10(4-6-11)8-14-17/h3-8,17H,1-2H3/b14-8+
InChIKeyWPQNKFTYUFCPOA-RIYZIHGNSA-N
MW259.27 g/mol
LogP2.39
Rot. Bonds4

About (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine

(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine (PubChem CID 6894367) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
PubChem CID6894367
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine
SMILESCOc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-9-7-12(18-2)16-13(15-9)19-11-5-3-10(4-6-11)8-14-17/h3-8,17H,1-2H3/b14-8+
InChIKeyWPQNKFTYUFCPOA-RIYZIHGNSA-N
XLogP2.39
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine (CID 6894367) is (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine is COc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1.
What is the InChIKey of (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
The InChIKey is WPQNKFTYUFCPOA-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-7-12(18-2)16-13(15-9)19-11-5-3-10(4-6-11)8-14-17/h3-8,17H,1-2H3/b14-8+.
What are the key properties of (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine?
(NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine has a molecular weight of 259.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-(4-methoxy-6-methylpyrimidin-2-yl)oxyphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 6894367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).