3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

C60H47Cl4F3N10O9 — CID 158923722

IUPAC3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc(C(=O)Cc2cccc(F)c2)c1.Nc1cccc(C(=O)Nc2cccc(F)c2)c1.O=C(Cc1cccc(F)c1)c1cccc(Nc2nc(Cl)ncc2C(=O)O)c1
InChIInChI=1S/C21H17ClFN3O3.C19H13ClFN3O3.C13H11FN2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)26-19(17)25-16-8-4-6-14(11-16)18(27)10-13-5-3-7-15(23)9-13;20-19-22-10-15(18(26)27)17(24-19)23-14-6-2-4-12(9-14)16(25)8-11-3-1-5-13(21)7-11;14-10-4-2-6-12(8-10)16-13(17)9-3-1-5-11(15)7-9;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-9,11-12H,2,10H2,1H3,(H,24,25,26);1-7,9-10H,8H2,(H,26,27)(H,22,23,24);1-8H,15H2,(H,16,17);3H,2H2,1H3
InChIKeyJIDYYLAFWFGYLG-UHFFFAOYSA-N
MW1250.90 g/mol
LogP13.37
Rot. Bonds17

About 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (PubChem CID 158923722) has the molecular formula C60H47Cl4F3N10O9 and a molecular weight of 1250.90 g/mol. Its IUPAC name is 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
PubChem CID158923722
Molecular FormulaC60H47Cl4F3N10O9
Molecular Weight1250.90 g/mol
Exact Mass1248.22
IUPAC Name3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc(C(=O)Cc2cccc(F)c2)c1.Nc1cccc(C(=O)Nc2cccc(F)c2)c1.O=C(Cc1cccc(F)c1)c1cccc(Nc2nc(Cl)ncc2C(=O)O)c1
InChIInChI=1S/C21H17ClFN3O3.C19H13ClFN3O3.C13H11FN2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)26-19(17)25-16-8-4-6-14(11-16)18(27)10-13-5-3-7-15(23)9-13;20-19-22-10-15(18(26)27)17(24-19)23-14-6-2-4-12(9-14)16(25)8-11-3-1-5-13(21)7-11;14-10-4-2-6-12(8-10)16-13(17)9-3-1-5-11(15)7-9;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-9,11-12H,2,10H2,1H3,(H,24,25,26);1-7,9-10H,8H2,(H,26,27)(H,22,23,24);1-8H,15H2,(H,16,17);3H,2H2,1H3
InChIKeyJIDYYLAFWFGYLG-UHFFFAOYSA-N
XLogP13.37
TPSA280.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.90
LogP ≤ 513.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The IUPAC name of 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (CID 158923722) is 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The canonical SMILES for 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc(C(=O)Cc2cccc(F)c2)c1.Nc1cccc(C(=O)Nc2cccc(F)c2)c1.O=C(Cc1cccc(F)c1)c1cccc(Nc2nc(Cl)ncc2C(=O)O)c1.
What is the InChIKey of 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The InChIKey is JIDYYLAFWFGYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3.C19H13ClFN3O3.C13H11FN2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)26-19(17)25-16-8-4-6-14(11-16)18(27)10-13-5-3-7-15(23)9-13;20-19-22-10-15(18(26)27)17(24-19)23-14-6-2-4-12(9-14)16(25)8-11-3-1-5-13(21)7-11;14-10-4-2-6-12(8-10)16-13(17)9-3-1-5-11(15)7-9;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-9,11-12H,2,10H2,1H3,(H,24,25,26);1-7,9-10H,8H2,(H,26,27)(H,22,23,24);1-8H,15H2,(H,16,17);3H,2H2,1H3.
What are the key properties of 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate has a molecular weight of 1250.90 g/mol, XLogP of 13.37, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 158923722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).