methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate

C20H21N5O3 — CID 135509699

IUPACmethyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-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(C)c(C)c2)C1=O
InChIInChI=1S/C20H21N5O3/c1-11-6-7-15(8-12(11)2)25-18(27)16(10-17(26)28-5)23-20(25)24-19-21-13(3)9-14(4)22-19/h6-10H,1-5H3,(H,21,22,23,24)/b16-10-
InChIKeyOWMRWDGXQKFWPW-YBEGLDIGSA-N
MW379.42 g/mol
LogP2.39
Rot. Bonds3

About methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate

methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 135509699) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate
PubChem CID135509699
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-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(C)c(C)c2)C1=O
InChIInChI=1S/C20H21N5O3/c1-11-6-7-15(8-12(11)2)25-18(27)16(10-17(26)28-5)23-20(25)24-19-21-13(3)9-14(4)22-19/h6-10H,1-5H3,(H,21,22,23,24)/b16-10-
InChIKeyOWMRWDGXQKFWPW-YBEGLDIGSA-N
XLogP2.39
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.39
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-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate (CID 135509699) is methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-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(C)c(C)c2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
The InChIKey is OWMRWDGXQKFWPW-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-11-6-7-15(8-12(11)2)25-18(27)16(10-17(26)28-5)23-20(25)24-19-21-13(3)9-14(4)22-19/h6-10H,1-5H3,(H,21,22,23,24)/b16-10-.
What are the key properties of methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate?
methyl (2Z)-2-[(2E)-1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 379.42 g/mol, XLogP of 2.39, 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-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 135509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).