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

C18H16ClN5O3 — CID 135509698

IUPACmethyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16ClN5O3/c1-10-8-11(2)21-17(20-10)23-18-22-14(9-15(25)27-3)16(26)24(18)13-6-4-12(19)5-7-13/h4-9H,1-3H3,(H,20,21,22,23)/b14-9-
InChIKeyUNBZOCBBNUFZOI-ZROIWOOFSA-N
MW385.81 g/mol
LogP2.43
Rot. Bonds3

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

methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 135509698) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate
PubChem CID135509698
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Namemethyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16ClN5O3/c1-10-8-11(2)21-17(20-10)23-18-22-14(9-15(25)27-3)16(26)24(18)13-6-4-12(19)5-7-13/h4-9H,1-3H3,(H,20,21,22,23)/b14-9-
InChIKeyUNBZOCBBNUFZOI-ZROIWOOFSA-N
XLogP2.43
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.43
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-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate (CID 135509698) is methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate is COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The InChIKey is UNBZOCBBNUFZOI-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-10-8-11(2)21-17(20-10)23-18-22-14(9-15(25)27-3)16(26)24(18)13-6-4-12(19)5-7-13/h4-9H,1-3H3,(H,20,21,22,23)/b14-9-.
What are the key properties of methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 385.81 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 135509698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).