methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate

C15H20N4O5 — CID 59951735

IUPACmethyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1c(C)ncnc1O/N=C(C)/C(C)=N/OC
InChIInChI=1S/C15H20N4O5/c1-9(18-23-6)10(2)19-24-14-13(11(3)16-8-17-14)12(7-21-4)15(20)22-5/h7-8H,1-6H3/b12-7-,18-9+,19-10+
InChIKeyNZLFDHLHOPJZBP-JSRUHDRISA-N
MW336.35 g/mol
LogP1.72
Rot. Bonds7

About methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate

methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate (PubChem CID 59951735) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate
PubChem CID59951735
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Namemethyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1c(C)ncnc1O/N=C(C)/C(C)=N/OC
InChIInChI=1S/C15H20N4O5/c1-9(18-23-6)10(2)19-24-14-13(11(3)16-8-17-14)12(7-21-4)15(20)22-5/h7-8H,1-6H3/b12-7-,18-9+,19-10+
InChIKeyNZLFDHLHOPJZBP-JSRUHDRISA-N
XLogP1.72
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate (CID 59951735) is methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate is CO/C=C(\C(=O)OC)c1c(C)ncnc1O/N=C(C)/C(C)=N/OC.
What is the InChIKey of methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is NZLFDHLHOPJZBP-JSRUHDRISA-N. The full InChI is InChI=1S/C15H20N4O5/c1-9(18-23-6)10(2)19-24-14-13(11(3)16-8-17-14)12(7-21-4)15(20)22-5/h7-8H,1-6H3/b12-7-,18-9+,19-10+.
What are the key properties of methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate?
methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 336.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 59951735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).