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

C104H94ClFN16O10 — CID 159368881

IUPACethyl 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
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1-c1ccccc1
InChIInChI=1S/C31H28N4O3.C25H24N4O3.C24H21ClN4O2.C24H21FN4O2/c1-3-37-30(36)29-28(23-13-8-5-9-14-23)27(21(2)33-29)26-17-18-32-31(35-26)34-24-15-10-16-25(19-24)38-20-22-11-6-4-7-12-22;1-4-32-24(30)23-22(17-9-6-5-7-10-17)21(16(2)27-23)20-13-14-26-25(29-20)28-18-11-8-12-19(15-18)31-3;1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18;1-3-31-23(30)22-21(16-7-5-4-6-8-16)20(15(2)27-22)19-13-14-26-24(29-19)28-18-11-9-17(25)10-12-18/h4-19,33H,3,20H2,1-2H3,(H,32,34,35);5-15,27H,4H2,1-3H3,(H,26,28,29);2*4-14,27H,3H2,1-2H3,(H,26,28,29)
InChIKeyLJMCVXARPKKVRM-UHFFFAOYSA-N
MW1782.45 g/mol
LogP23.85
Rot. Bonds28

About 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

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 (PubChem CID 159368881) has the molecular formula C104H94ClFN16O10 and a molecular weight of 1782.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159368881
Molecular FormulaC104H94ClFN16O10
Molecular Weight1782.45 g/mol
Exact Mass1780.70
IUPAC Nameethyl 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
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1-c1ccccc1
InChIInChI=1S/C31H28N4O3.C25H24N4O3.C24H21ClN4O2.C24H21FN4O2/c1-3-37-30(36)29-28(23-13-8-5-9-14-23)27(21(2)33-29)26-17-18-32-31(35-26)34-24-15-10-16-25(19-24)38-20-22-11-6-4-7-12-22;1-4-32-24(30)23-22(17-9-6-5-7-10-17)21(16(2)27-23)20-13-14-26-25(29-20)28-18-11-8-12-19(15-18)31-3;1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18;1-3-31-23(30)22-21(16-7-5-4-6-8-16)20(15(2)27-22)19-13-14-26-24(29-19)28-18-11-9-17(25)10-12-18/h4-19,33H,3,20H2,1-2H3,(H,32,34,35);5-15,27H,4H2,1-3H3,(H,26,28,29);2*4-14,27H,3H2,1-2H3,(H,26,28,29)
InChIKeyLJMCVXARPKKVRM-UHFFFAOYSA-N
XLogP23.85
TPSA338.06 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.45
LogP ≤ 523.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-chloro-N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;4-(1,1-dideuterioethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
CID 161278130
N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide;N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;2,4,6-trifluoro-N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
CID 161882938
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 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 158572368
tert-butyl 3,5-dimethyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(ethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(cyclohexylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-hydroxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 160249902
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid
CID 160835579
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
4-(3-amino-4-methoxyphenyl)-N-(3-chlorophenyl)pyrimidin-2-amine;4-(3-amino-4-methoxyphenyl)-N-(3-fluorophenyl)pyrimidin-2-amine;4-(3-amino-4-methoxyphenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;ethyl 3-[[4-(3-amino-4-methoxyphenyl)pyrimidin-2-yl]amino]benzoate
CID 161629539
5-amino-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenol;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxyphenyl]-2-oxoacetamide;[5-[[2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl]amino]-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl] 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetate;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;methane
CID 161636052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)c1-c1ccccc1.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(OCc4ccccc4)c3)n2)c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LJMCVXARPKKVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3.C25H24N4O3.C24H21ClN4O2.C24H21FN4O2/c1-3-37-30(36)29-28(23-13-8-5-9-14-23)27(21(2)33-29)26-17-18-32-31(35-26)34-24-15-10-16-25(19-24)38-20-22-11-6-4-7-12-22;1-4-32-24(30)23-22(17-9-6-5-7-10-17)21(16(2)27-23)20-13-14-26-25(29-20)28-18-11-8-12-19(15-18)31-3;1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18;1-3-31-23(30)22-21(16-7-5-4-6-8-16)20(15(2)27-22)19-13-14-26-24(29-19)28-18-11-9-17(25)10-12-18/h4-19,33H,3,20H2,1-2H3,(H,32,34,35);5-15,27H,4H2,1-3H3,(H,26,28,29);2*4-14,27H,3H2,1-2H3,(H,26,28,29).
What are the key properties of 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?
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 has a molecular weight of 1782.45 g/mol, XLogP of 23.85, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159368881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).