2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide

C106H105Cl6IN20O14 — CID 158411036

IUPAC2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide
SMILESC.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2Cl)nc1.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.I.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C24H26ClN5O3.C19H16ClN3O2.C17H12ClN3O2.C13H12ClN3O2.C7H7ClN2O2.CH4.HI/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33;1-2-25-18(24)14-12-21-19(22-13-14)23(15-8-4-3-5-9-15)17-11-7-6-10-16(17)20;18-14-8-4-5-9-15(14)21(13-6-2-1-3-7-13)17-19-10-12(11-20-17)16(22)23;1-2-19-12(18)9-7-15-13(16-8-9)17-11-6-4-3-5-10(11)14;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31);3-13H,2H2,1H3;1-11H,(H,22,23);3-8H,2H2,1H3,(H,15,16,17);3-4H,2H2,1H3;1H4;1H
InChIKeyXMNMNDXKUFHVQR-UHFFFAOYSA-N
MW2222.75 g/mol
LogP24.92
Rot. Bonds37

About 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide

2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide (PubChem CID 158411036) has the molecular formula C106H105Cl6IN20O14 and a molecular weight of 2222.75 g/mol. Its IUPAC name is 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Name2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide
PubChem CID158411036
Molecular FormulaC106H105Cl6IN20O14
Molecular Weight2222.75 g/mol
Exact Mass2218.53
IUPAC Name2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide
SMILESC.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2Cl)nc1.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.I.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C24H26ClN5O3.C19H16ClN3O2.C17H12ClN3O2.C13H12ClN3O2.C7H7ClN2O2.CH4.HI/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33;1-2-25-18(24)14-12-21-19(22-13-14)23(15-8-4-3-5-9-15)17-11-7-6-10-16(17)20;18-14-8-4-5-9-15(14)21(13-6-2-1-3-7-13)17-19-10-12(11-20-17)16(22)23;1-2-19-12(18)9-7-15-13(16-8-9)17-11-6-4-3-5-10(11)14;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31);3-13H,2H2,1H3;1-11H,(H,22,23);3-8H,2H2,1H3,(H,15,16,17);3-4H,2H2,1H3;1H4;1H
InChIKeyXMNMNDXKUFHVQR-UHFFFAOYSA-N
XLogP24.92
TPSA429.70 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms147
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002222.75
LogP ≤ 524.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide?
The IUPAC name of 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide (CID 158411036) is 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide?
The canonical SMILES for 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide is C.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2Cl)nc1.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.I.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.
What is the InChIKey of 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide?
The InChIKey is XMNMNDXKUFHVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C24H26ClN5O3.C19H16ClN3O2.C17H12ClN3O2.C13H12ClN3O2.C7H7ClN2O2.CH4.HI/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33;1-2-25-18(24)14-12-21-19(22-13-14)23(15-8-4-3-5-9-15)17-11-7-6-10-16(17)20;18-14-8-4-5-9-15(14)21(13-6-2-1-3-7-13)17-19-10-12(11-20-17)16(22)23;1-2-19-12(18)9-7-15-13(16-8-9)17-11-6-4-3-5-10(11)14;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31);3-13H,2H2,1H3;1-11H,(H,22,23);3-8H,2H2,1H3,(H,15,16,17);3-4H,2H2,1H3;1H4;1H.
What are the key properties of 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide?
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide has a molecular weight of 2222.75 g/mol, XLogP of 24.92, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 158411036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).