ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

C88H88N18O13S — CID 161085731

IUPACethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C26H26N4O3.C24H22N4O2.C19H21N5O4S.C19H19N5O4/c1-4-32-25(31)24-17(2)23(18(3)28-24)22-13-14-27-26(30-22)29-20-11-8-12-21(15-20)33-16-19-9-6-5-7-10-19;1-3-30-23(29)22-21(17-10-6-4-7-11-17)20(16(2)26-22)19-14-15-25-24(28-19)27-18-12-8-5-9-13-18;1-4-28-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-13-5-7-14(8-6-13)29(20,26)27;1-4-28-18(25)17-11(2)16(12(3)21-17)15-9-10-20-19(23-15)22-13-5-7-14(8-6-13)24(26)27/h5-15,28H,4,16H2,1-3H3,(H,27,29,30);4-15,26H,3H2,1-2H3,(H,25,27,28);5-10,22H,4H2,1-3H3,(H2,20,26,27)(H,21,23,24);5-10,21H,4H2,1-3H3,(H,20,22,23)
InChIKeyUGMFTNVZSOEXDZ-UHFFFAOYSA-N
MW1637.85 g/mol
LogP17.53
Rot. Bonds26

About ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 161085731) has the molecular formula C88H88N18O13S and a molecular weight of 1637.85 g/mol. Its IUPAC name is ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID161085731
Molecular FormulaC88H88N18O13S
Molecular Weight1637.85 g/mol
Exact Mass1636.65
IUPAC Nameethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C26H26N4O3.C24H22N4O2.C19H21N5O4S.C19H19N5O4/c1-4-32-25(31)24-17(2)23(18(3)28-24)22-13-14-27-26(30-22)29-20-11-8-12-21(15-20)33-16-19-9-6-5-7-10-19;1-3-30-23(29)22-21(17-10-6-4-7-11-17)20(16(2)26-22)19-14-15-25-24(28-19)27-18-12-8-5-9-13-18;1-4-28-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-13-5-7-14(8-6-13)29(20,26)27;1-4-28-18(25)17-11(2)16(12(3)21-17)15-9-10-20-19(23-15)22-13-5-7-14(8-6-13)24(26)27/h5-15,28H,4,16H2,1-3H3,(H,27,29,30);4-15,26H,3H2,1-2H3,(H,25,27,28);5-10,22H,4H2,1-3H3,(H2,20,26,27)(H,21,23,24);5-10,21H,4H2,1-3H3,(H,20,22,23)
InChIKeyUGMFTNVZSOEXDZ-UHFFFAOYSA-N
XLogP17.53
TPSA432.13 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001637.85
LogP ≤ 517.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 157430873
ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 157778740
ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-3-phenyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 159368881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (CID 161085731) is ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is UGMFTNVZSOEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C24H22N4O2.C19H21N5O4S.C19H19N5O4/c1-4-32-25(31)24-17(2)23(18(3)28-24)22-13-14-27-26(30-22)29-20-11-8-12-21(15-20)33-16-19-9-6-5-7-10-19;1-3-30-23(29)22-21(17-10-6-4-7-11-17)20(16(2)26-22)19-14-15-25-24(28-19)27-18-12-8-5-9-13-18;1-4-28-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-13-5-7-14(8-6-13)29(20,26)27;1-4-28-18(25)17-11(2)16(12(3)21-17)15-9-10-20-19(23-15)22-13-5-7-14(8-6-13)24(26)27/h5-15,28H,4,16H2,1-3H3,(H,27,29,30);4-15,26H,3H2,1-2H3,(H,25,27,28);5-10,22H,4H2,1-3H3,(H2,20,26,27)(H,21,23,24);5-10,21H,4H2,1-3H3,(H,20,22,23).
What are the key properties of ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 1637.85 g/mol, XLogP of 17.53, 26 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-anilinopyrimidin-4-yl)-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161085731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).