methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium

C13H15N4O4Y- — CID 59951800

IUPACmethyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium
SMILESC/C=C(/C(=O)OC)c1cncnc1O/N=C(C)/[C-]=N/OC.[Y]
InChIInChI=1S/C13H15N4O4.Y/c1-5-10(13(18)19-3)11-7-14-8-15-12(11)21-17-9(2)6-16-20-4;/h5,7-8H,1-4H3;/q-1;/b10-5+,17-9+;
InChIKeyNEJPPFFVORQKRP-HTXUCBPLSA-N
MW380.19 g/mol
LogP1.31
Rot. Bonds6

About methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium

methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium (PubChem CID 59951800) has the molecular formula C13H15N4O4Y- and a molecular weight of 380.19 g/mol. Its IUPAC name is methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium.

Molecular Properties

Compound Namemethyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium
PubChem CID59951800
Molecular FormulaC13H15N4O4Y-
Molecular Weight380.19 g/mol
Exact Mass380.02
IUPAC Namemethyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium
SMILESC/C=C(/C(=O)OC)c1cncnc1O/N=C(C)/[C-]=N/OC.[Y]
InChIInChI=1S/C13H15N4O4.Y/c1-5-10(13(18)19-3)11-7-14-8-15-12(11)21-17-9(2)6-16-20-4;/h5,7-8H,1-4H3;/q-1;/b10-5+,17-9+;
InChIKeyNEJPPFFVORQKRP-HTXUCBPLSA-N
XLogP1.31
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium?
The IUPAC name of methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium (CID 59951800) is methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium.
What is the SMILES notation for methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium?
The canonical SMILES for methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium is C/C=C(/C(=O)OC)c1cncnc1O/N=C(C)/[C-]=N/OC.[Y].
What is the InChIKey of methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium?
The InChIKey is NEJPPFFVORQKRP-HTXUCBPLSA-N. The full InChI is InChI=1S/C13H15N4O4.Y/c1-5-10(13(18)19-3)11-7-14-8-15-12(11)21-17-9(2)6-16-20-4;/h5,7-8H,1-4H3;/q-1;/b10-5+,17-9+;.
What are the key properties of methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium?
methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium has a molecular weight of 380.19 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium is sourced from PubChem (CID 59951800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).