ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide

C28H33N5O5 — CID 157058204

IUPACethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1.CCOC(=O)c1cncnc1-c1ccccc1.[H]/N=C/N
InChIInChI=1S/C14H17NO3.C13H12N2O2.CH4N2/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11;1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;2-1-3/h5-10H,4H2,1-3H3;3-9H,2H2,1H3;1H,(H3,2,3)/b12-10-;;
InChIKeyAAZTZJGNABSFNR-VSXCOVETSA-N
MW519.60 g/mol
LogP3.75
Rot. Bonds8

About ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide

ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide (PubChem CID 157058204) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide.

Molecular Properties

Compound Nameethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide
PubChem CID157058204
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nameethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1.CCOC(=O)c1cncnc1-c1ccccc1.[H]/N=C/N
InChIInChI=1S/C14H17NO3.C13H12N2O2.CH4N2/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11;1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;2-1-3/h5-10H,4H2,1-3H3;3-9H,2H2,1H3;1H,(H3,2,3)/b12-10-;;
InChIKeyAAZTZJGNABSFNR-VSXCOVETSA-N
XLogP3.75
TPSA148.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide?
The IUPAC name of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide (CID 157058204) is ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide.
What is the SMILES notation for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide?
The canonical SMILES for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide is CCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1.CCOC(=O)c1cncnc1-c1ccccc1.[H]/N=C/N.
What is the InChIKey of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide?
The InChIKey is AAZTZJGNABSFNR-VSXCOVETSA-N. The full InChI is InChI=1S/C14H17NO3.C13H12N2O2.CH4N2/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11;1-2-17-13(16)11-8-14-9-15-12(11)10-6-4-3-5-7-10;2-1-3/h5-10H,4H2,1-3H3;3-9H,2H2,1H3;1H,(H3,2,3)/b12-10-;;.
What are the key properties of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide?
ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide has a molecular weight of 519.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate;ethyl 4-phenylpyrimidine-5-carboxylate;methanimidamide is sourced from PubChem (CID 157058204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).