methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium

C12H14N3O3Y- — CID 59951816

IUPACmethyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium
SMILESC/[C-]=N\Oc1nc(C)ncc1/C(=C\C)C(=O)OC.[Y]
InChIInChI=1S/C12H14N3O3.Y/c1-5-9(12(16)17-4)10-7-13-8(3)15-11(10)18-14-6-2;/h5,7H,1-4H3;/q-1;/b9-5+;
InChIKeyZTBKOACCXGTFQD-SZKNIZGXSA-N
MW337.17 g/mol
LogP1.62
Rot. Bonds4

About methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium

methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium (PubChem CID 59951816) has the molecular formula C12H14N3O3Y- and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium.

Molecular Properties

Compound Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium
PubChem CID59951816
Molecular FormulaC12H14N3O3Y-
Molecular Weight337.17 g/mol
Exact Mass337.01
IUPAC Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium
SMILESC/[C-]=N\Oc1nc(C)ncc1/C(=C\C)C(=O)OC.[Y]
InChIInChI=1S/C12H14N3O3.Y/c1-5-9(12(16)17-4)10-7-13-8(3)15-11(10)18-14-6-2;/h5,7H,1-4H3;/q-1;/b9-5+;
InChIKeyZTBKOACCXGTFQD-SZKNIZGXSA-N
XLogP1.62
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium?
The IUPAC name of methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium (CID 59951816) is methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium.
What is the SMILES notation for methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium?
The canonical SMILES for methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium is C/[C-]=N\Oc1nc(C)ncc1/C(=C\C)C(=O)OC.[Y].
What is the InChIKey of methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium?
The InChIKey is ZTBKOACCXGTFQD-SZKNIZGXSA-N. The full InChI is InChI=1S/C12H14N3O3.Y/c1-5-9(12(16)17-4)10-7-13-8(3)15-11(10)18-14-6-2;/h5,7H,1-4H3;/q-1;/b9-5+;.
What are the key properties of methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium?
methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium has a molecular weight of 337.17 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium is sourced from PubChem (CID 59951816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).