methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate

C19H19N5O3 — CID 136815725

IUPACmethyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\NC(=Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H19N5O3/c1-11-5-7-14(8-6-11)24-17(26)15(10-16(25)27-4)22-19(24)23-18-20-12(2)9-13(3)21-18/h5-10H,1-4H3,(H,20,21,22,23)/b15-10-
InChIKeyITUDISPPZOMWDW-GDNBJRDFSA-N
MW365.39 g/mol
LogP2.08
Rot. Bonds3

About methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate

methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 136815725) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate
PubChem CID136815725
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\NC(=Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H19N5O3/c1-11-5-7-14(8-6-11)24-17(26)15(10-16(25)27-4)22-19(24)23-18-20-12(2)9-13(3)21-18/h5-10H,1-4H3,(H,20,21,22,23)/b15-10-
InChIKeyITUDISPPZOMWDW-GDNBJRDFSA-N
XLogP2.08
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate (CID 136815725) is methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate is COC(=O)/C=C1\NC(=Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The InChIKey is ITUDISPPZOMWDW-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11-5-7-14(8-6-11)24-17(26)15(10-16(25)27-4)22-19(24)23-18-20-12(2)9-13(3)21-18/h5-10H,1-4H3,(H,20,21,22,23)/b15-10-.
What are the key properties of methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 365.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4,6-dimethylpyrimidin-2-yl)imino-1-(4-methylphenyl)-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 136815725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).