aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate

C126H130Cl6IN21O16 — CID 159479263

IUPACaniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCCOC(=O)c1cnc(C(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.Clc1ccccc1I.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C24H26ClN5O3.C20H17ClN2O2.C17H12ClN3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H4ClI.C6H7N/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;1-2-25-20(24)15-12-22-19(23-13-15)18(14-8-4-3-5-9-14)16-10-6-7-11-17(16)21;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;1-2-18-12(17)10-8-14-13(15-9-10)16-11-6-4-3-5-7-11;1-11-8(10)6-4-2-3-5-7-9;1-2-12-6(11)5-3-9-7(8)10-4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/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);3-13,18H,2H2,1H3;1-11H,(H,22,23);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-4H;1-5H,7H2
InChIKeyLWUGMQOTQOXPIQ-UHFFFAOYSA-N
MW2534.18 g/mol
LogP28.01
Rot. Bonds43

About aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate

aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 159479263) has the molecular formula C126H130Cl6IN21O16 and a molecular weight of 2534.18 g/mol. Its IUPAC name is aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nameaniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID159479263
Molecular FormulaC126H130Cl6IN21O16
Molecular Weight2534.18 g/mol
Exact Mass2529.72
IUPAC Nameaniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCCOC(=O)c1cnc(C(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.Clc1ccccc1I.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C24H26ClN5O3.C20H17ClN2O2.C17H12ClN3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H4ClI.C6H7N/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;1-2-25-20(24)15-12-22-19(23-13-15)18(14-8-4-3-5-9-14)16-10-6-7-11-17(16)21;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;1-2-18-12(17)10-8-14-13(15-9-10)16-11-6-4-3-5-7-11;1-11-8(10)6-4-2-3-5-7-9;1-2-12-6(11)5-3-9-7(8)10-4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/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);3-13,18H,2H2,1H3;1-11H,(H,22,23);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-4H;1-5H,7H2
InChIKeyLWUGMQOTQOXPIQ-UHFFFAOYSA-N
XLogP28.01
TPSA504.80 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002534.18
LogP ≤ 528.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 159479263) is aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is CCOC(=O)c1cnc(C(c2ccccc2)c2ccccc2Cl)nc1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.Clc1ccccc1I.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.
What is the InChIKey of aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is LWUGMQOTQOXPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C24H26ClN5O3.C20H17ClN2O2.C17H12ClN3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H4ClI.C6H7N/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;1-2-25-20(24)15-12-22-19(23-13-15)18(14-8-4-3-5-9-14)16-10-6-7-11-17(16)21;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;1-2-18-12(17)10-8-14-13(15-9-10)16-11-6-4-3-5-7-11;1-11-8(10)6-4-2-3-5-7-9;1-2-12-6(11)5-3-9-7(8)10-4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/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);3-13,18H,2H2,1H3;1-11H,(H,22,23);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-4H;1-5H,7H2.
What are the key properties of aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 2534.18 g/mol, XLogP of 28.01, 43 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 159479263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).