diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid

C65H62F5N9O18 — CID 163673111

IUPACdiethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)C(=CNC(=O)Nc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)c1cn(C(C)C)c(=O)n(-c2ccc(F)cc2)c1=O.O=C=Nc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4.C15H17FN2O5.C14H13FN2O4.C13H11FN2O4.C7H4FNO/c1-4-23-15(21)13-9-18(10(2)3)16(22)19(14(13)20)12-7-5-11(17)6-8-12;1-3-22-13(19)12(14(20)23-4-2)9-17-15(21)18-11-7-5-10(16)6-8-11;1-8(2)16-7-11(13(19)20)12(18)17(14(16)21)10-5-3-9(15)4-6-10;1-2-20-12(18)10-7-15-13(19)16(11(10)17)9-5-3-8(14)4-6-9;8-6-1-3-7(4-2-6)9-5-10/h5-10H,4H2,1-3H3;5-9H,3-4H2,1-2H3,(H2,17,18,21);3-8H,1-2H3,(H,19,20);3-7H,2H2,1H3,(H,15,19);1-4H
InChIKeyJEHHHOBKVBRYMF-UHFFFAOYSA-N
MW1352.25 g/mol
LogP7.91
Rot. Bonds17

About diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid

diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 163673111) has the molecular formula C65H62F5N9O18 and a molecular weight of 1352.25 g/mol. Its IUPAC name is diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Namediethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID163673111
Molecular FormulaC65H62F5N9O18
Molecular Weight1352.25 g/mol
Exact Mass1351.41
IUPAC Namediethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)C(=CNC(=O)Nc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)c1cn(C(C)C)c(=O)n(-c2ccc(F)cc2)c1=O.O=C=Nc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4.C15H17FN2O5.C14H13FN2O4.C13H11FN2O4.C7H4FNO/c1-4-23-15(21)13-9-18(10(2)3)16(22)19(14(13)20)12-7-5-11(17)6-8-12;1-3-22-13(19)12(14(20)23-4-2)9-17-15(21)18-11-7-5-10(16)6-8-11;1-8(2)16-7-11(13(19)20)12(18)17(14(16)21)10-5-3-9(15)4-6-10;1-2-20-12(18)10-7-15-13(19)16(11(10)17)9-5-3-8(14)4-6-9;8-6-1-3-7(4-2-6)9-5-10/h5-10H,4H2,1-3H3;5-9H,3-4H2,1-2H3,(H2,17,18,21);3-8H,1-2H3,(H,19,20);3-7H,2H2,1H3,(H,15,19);1-4H
InChIKeyJEHHHOBKVBRYMF-UHFFFAOYSA-N
XLogP7.91
TPSA355.92 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.25
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid (CID 163673111) is diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)C(=CNC(=O)Nc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O.CCOC(=O)c1cn(C(C)C)c(=O)n(-c2ccc(F)cc2)c1=O.O=C=Nc1ccc(F)cc1.
What is the InChIKey of diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is JEHHHOBKVBRYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4.C15H17FN2O5.C14H13FN2O4.C13H11FN2O4.C7H4FNO/c1-4-23-15(21)13-9-18(10(2)3)16(22)19(14(13)20)12-7-5-11(17)6-8-12;1-3-22-13(19)12(14(20)23-4-2)9-17-15(21)18-11-7-5-10(16)6-8-11;1-8(2)16-7-11(13(19)20)12(18)17(14(16)21)10-5-3-9(15)4-6-10;1-2-20-12(18)10-7-15-13(19)16(11(10)17)9-5-3-8(14)4-6-9;8-6-1-3-7(4-2-6)9-5-10/h5-10H,4H2,1-3H3;5-9H,3-4H2,1-2H3,(H2,17,18,21);3-8H,1-2H3,(H,19,20);3-7H,2H2,1H3,(H,15,19);1-4H.
What are the key properties of diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid?
diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 1352.25 g/mol, XLogP of 7.91, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-fluorophenyl)carbamoylamino]methylidene]propanedioate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylate;ethyl 3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylate;1-fluoro-4-isocyanatobenzene;3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 163673111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).