disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide

C127H145ClIN23Na2O20 — CID 158397264

IUPACdisodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide
SMILESCCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.Ic1ccccc1.NO.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C25H28N4O3.C24H27N5O3.C19H17N3O2.C17H13N3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H5I.C6H7N.C2H6O.H3NO.2Na.2H2O/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-2-24-18(23)15-13-20-19(21-14-15)22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;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;2*7-6-4-2-1-3-5-6;1-2-3;1-2;;;;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30);3-14H,2H2,1H3;1-12H,(H,21,22);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-5H;1-5H,7H2;3H,2H2,1H3;2H,1H2;;;2*1H2/q;;;;;;;;;;;2*+1;;/p-2
InChIKeyGXQVPKNWXMRDML-UHFFFAOYSA-L
MW2522.03 g/mol
LogP18.02
Rot. Bonds43

About disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide

disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide (PubChem CID 158397264) has the molecular formula C127H145ClIN23Na2O20 and a molecular weight of 2522.03 g/mol. Its IUPAC name is disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide.

Molecular Properties

Compound Namedisodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide
PubChem CID158397264
Molecular FormulaC127H145ClIN23Na2O20
Molecular Weight2522.03 g/mol
Exact Mass2519.96
IUPAC Namedisodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide
SMILESCCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.Ic1ccccc1.NO.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C25H28N4O3.C24H27N5O3.C19H17N3O2.C17H13N3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H5I.C6H7N.C2H6O.H3NO.2Na.2H2O/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-2-24-18(23)15-13-20-19(21-14-15)22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;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;2*7-6-4-2-1-3-5-6;1-2-3;1-2;;;;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30);3-14H,2H2,1H3;1-12H,(H,21,22);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-5H;1-5H,7H2;3H,2H2,1H3;2H,1H2;;;2*1H2/q;;;;;;;;;;;2*+1;;/p-2
InChIKeyGXQVPKNWXMRDML-UHFFFAOYSA-L
XLogP18.02
TPSA634.52 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002522.03
LogP ≤ 518.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

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 disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide?
The IUPAC name of disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide (CID 158397264) is disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide.
What is the SMILES notation for disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide?
The canonical SMILES for disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide is CCO.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.CCOC(=O)c1cnc(Nc2ccccc2)nc1.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.Ic1ccccc1.NO.Nc1ccccc1.O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide?
The InChIKey is GXQVPKNWXMRDML-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H28N4O3.C24H27N5O3.C19H17N3O2.C17H13N3O2.C13H13N3O2.C8H17NO2.C7H7ClN2O2.C6H5I.C6H7N.C2H6O.H3NO.2Na.2H2O/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21;1-2-24-18(23)15-13-20-19(21-14-15)22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;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;2*7-6-4-2-1-3-5-6;1-2-3;1-2;;;;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30);3-14H,2H2,1H3;1-12H,(H,21,22);3-9H,2H2,1H3,(H,14,15,16);2-7,9H2,1H3;3-4H,2H2,1H3;1-5H;1-5H,7H2;3H,2H2,1H3;2H,1H2;;;2*1H2/q;;;;;;;;;;;2*+1;;/p-2.
What are the key properties of disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide?
disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide has a molecular weight of 2522.03 g/mol, XLogP of 18.02, 43 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;aniline;ethanol;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide;hydroxylamine;iodobenzene;methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid;dihydroxide is sourced from PubChem (CID 158397264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).