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

C19H19N5O4 — CID 135497947

IUPACmethyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1
InChIInChI=1S/C19H19N5O4/c1-11-9-12(2)21-18(20-11)23-19-22-17(26)15(10-16(25)28-4)24(19)13-5-7-14(27-3)8-6-13/h5-10H,1-4H3,(H,20,21,22,23,26)/b15-10-
InChIKeyGFTGZMVZNRKTBZ-GDNBJRDFSA-N
MW381.39 g/mol
LogP1.78
Rot. Bonds4

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

methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 135497947) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate
PubChem CID135497947
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Namemethyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1
InChIInChI=1S/C19H19N5O4/c1-11-9-12(2)21-18(20-11)23-19-22-17(26)15(10-16(25)28-4)24(19)13-5-7-14(27-3)8-6-13/h5-10H,1-4H3,(H,20,21,22,23,26)/b15-10-
InChIKeyGFTGZMVZNRKTBZ-GDNBJRDFSA-N
XLogP1.78
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate (CID 135497947) is methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate is COC(=O)/C=C1/C(=O)N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
The InChIKey is GFTGZMVZNRKTBZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-9-12(2)21-18(20-11)23-19-22-17(26)15(10-16(25)28-4)24(19)13-5-7-14(27-3)8-6-13/h5-10H,1-4H3,(H,20,21,22,23,26)/b15-10-.
What are the key properties of methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate?
methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 381.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methoxyphenyl)-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 135497947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).