2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline

C69H59Cl3F3N19O9 — CID 158035675

IUPAC2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline
SMILESCC(=O)c1cnc(Cl)nc1Cl.CC(=O)c1cnc(Cl)nc1Nc1ccccc1C(N)=O.CC(=O)c1cnc(Nc2ccc(F)cc2)nc1Nc1ccccc1C(N)=O.NC(=O)c1ccccc1N.NC(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2)ncc1C(=O)O.Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2.C18H14FN5O3.C13H11ClN4O2.C7H8N2O.C6H4Cl2N2O.C6H6FN/c1-11(26)15-10-22-19(23-13-8-6-12(20)7-9-13)25-18(15)24-16-5-3-2-4-14(16)17(21)27;19-10-5-7-11(8-6-10)22-18-21-9-13(17(26)27)16(24-18)23-14-4-2-1-3-12(14)15(20)25;1-7(19)9-6-16-13(14)18-12(9)17-10-5-3-2-4-8(10)11(15)20;8-6-4-2-1-3-5(6)7(9)10;1-3(11)4-2-9-6(8)10-5(4)7;7-5-1-3-6(8)4-2-5/h2-10H,1H3,(H2,21,27)(H2,22,23,24,25);1-9H,(H2,20,25)(H,26,27)(H2,21,22,23,24);2-6H,1H3,(H2,15,20)(H,16,17,18);1-4H,8H2,(H2,9,10);2H,1H3;1-4H,8H2
InChIKeyFHSIFUSCZRETNL-UHFFFAOYSA-N
MW1461.71 g/mol
LogP12.24
Rot. Bonds18

About 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline

2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline (PubChem CID 158035675) has the molecular formula C69H59Cl3F3N19O9 and a molecular weight of 1461.71 g/mol. Its IUPAC name is 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline
PubChem CID158035675
Molecular FormulaC69H59Cl3F3N19O9
Molecular Weight1461.71 g/mol
Exact Mass1459.38
IUPAC Name2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline
SMILESCC(=O)c1cnc(Cl)nc1Cl.CC(=O)c1cnc(Cl)nc1Nc1ccccc1C(N)=O.CC(=O)c1cnc(Nc2ccc(F)cc2)nc1Nc1ccccc1C(N)=O.NC(=O)c1ccccc1N.NC(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2)ncc1C(=O)O.Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2.C18H14FN5O3.C13H11ClN4O2.C7H8N2O.C6H4Cl2N2O.C6H6FN/c1-11(26)15-10-22-19(23-13-8-6-12(20)7-9-13)25-18(15)24-16-5-3-2-4-14(16)17(21)27;19-10-5-7-11(8-6-10)22-18-21-9-13(17(26)27)16(24-18)23-14-4-2-1-3-12(14)15(20)25;1-7(19)9-6-16-13(14)18-12(9)17-10-5-3-2-4-8(10)11(15)20;8-6-4-2-1-3-5(6)7(9)10;1-3(11)4-2-9-6(8)10-5(4)7;7-5-1-3-6(8)4-2-5/h2-10H,1H3,(H2,21,27)(H2,22,23,24,25);1-9H,(H2,20,25)(H,26,27)(H2,21,22,23,24);2-6H,1H3,(H2,15,20)(H,16,17,18);1-4H,8H2,(H2,9,10);2H,1H3;1-4H,8H2
InChIKeyFHSIFUSCZRETNL-UHFFFAOYSA-N
XLogP12.24
TPSA476.18 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.71
LogP ≤ 512.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline?
The IUPAC name of 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline (CID 158035675) is 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline.
What is the SMILES notation for 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline?
The canonical SMILES for 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline is CC(=O)c1cnc(Cl)nc1Cl.CC(=O)c1cnc(Cl)nc1Nc1ccccc1C(N)=O.CC(=O)c1cnc(Nc2ccc(F)cc2)nc1Nc1ccccc1C(N)=O.NC(=O)c1ccccc1N.NC(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2)ncc1C(=O)O.Nc1ccc(F)cc1.
What is the InChIKey of 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline?
The InChIKey is FHSIFUSCZRETNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2.C18H14FN5O3.C13H11ClN4O2.C7H8N2O.C6H4Cl2N2O.C6H6FN/c1-11(26)15-10-22-19(23-13-8-6-12(20)7-9-13)25-18(15)24-16-5-3-2-4-14(16)17(21)27;19-10-5-7-11(8-6-10)22-18-21-9-13(17(26)27)16(24-18)23-14-4-2-1-3-12(14)15(20)25;1-7(19)9-6-16-13(14)18-12(9)17-10-5-3-2-4-8(10)11(15)20;8-6-4-2-1-3-5(6)7(9)10;1-3(11)4-2-9-6(8)10-5(4)7;7-5-1-3-6(8)4-2-5/h2-10H,1H3,(H2,21,27)(H2,22,23,24,25);1-9H,(H2,20,25)(H,26,27)(H2,21,22,23,24);2-6H,1H3,(H2,15,20)(H,16,17,18);1-4H,8H2,(H2,9,10);2H,1H3;1-4H,8H2.
What are the key properties of 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline?
2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline has a molecular weight of 1461.71 g/mol, XLogP of 12.24, 18 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline is sourced from PubChem (CID 158035675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).