diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate

C19H21N3O5 — CID 14868458

IUPACdiethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncncc1OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H21N3O5/c1-3-25-18(23)15(19(24)26-4-2)10-21-17-16(11-20-13-22-17)27-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,20,21,22)
InChIKeyNFFIYVCWYRQRDH-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.48
Rot. Bonds9

About diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 14868458) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID14868458
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namediethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncncc1OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H21N3O5/c1-3-25-18(23)15(19(24)26-4-2)10-21-17-16(11-20-13-22-17)27-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,20,21,22)
InChIKeyNFFIYVCWYRQRDH-UHFFFAOYSA-N
XLogP2.48
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 14294847
(2S)-3-phenyl-2-[(5-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 10427887
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
CID 69374181
diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
CID 12913361
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate
CID 10767632

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate (CID 14868458) is diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ncncc1OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is NFFIYVCWYRQRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-25-18(23)15(19(24)26-4-2)10-21-17-16(11-20-13-22-17)27-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,20,21,22).
What are the key properties of diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 371.39 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 14868458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).