methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate

C18H17N5O3 — CID 135401496

IUPACmethyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H17N5O3/c1-11-9-12(2)20-17(19-11)22-18-21-14(10-15(24)26-3)16(25)23(18)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,19,20,21,22)/b14-10+
InChIKeyPHGNDLWFBPEKOC-GXDHUFHOSA-N
MW351.37 g/mol
LogP1.77
Rot. Bonds3

About methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate

methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate (PubChem CID 135401496) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate
PubChem CID135401496
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H17N5O3/c1-11-9-12(2)20-17(19-11)22-18-21-14(10-15(24)26-3)16(25)23(18)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,19,20,21,22)/b14-10+
InChIKeyPHGNDLWFBPEKOC-GXDHUFHOSA-N
XLogP1.77
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.77
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 (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate (CID 135401496) is methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate is COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate?
The InChIKey is PHGNDLWFBPEKOC-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-9-12(2)20-17(19-11)22-18-21-14(10-15(24)26-3)16(25)23(18)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,19,20,21,22)/b14-10+.
What are the key properties of methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate?
methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate has a molecular weight of 351.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-5-oxo-1-phenylimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 135401496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).