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

C76H77Cl2FN16O8 — CID 158572368

About 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

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 (PubChem CID 158572368) has the molecular formula C76H77Cl2FN16O8 and a molecular weight of 1432.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158572368
• Molecular Formula: C76H77Cl2FN16O8
• Molecular Weight: 1432.46 g/mol
• Exact Mass: 1430.55
• IUPAC Name: 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
• SMILES: CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(Cl)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccccc3)n2)c1C
• InChI: InChI=1S/2C19H19ClN4O2.C19H19FN4O2.C19H20N4O2/c1-4-26-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-14-7-5-13(20)6-8-14;1-4-26-18(25)17-11(2)16(12(3)22-17)15-8-9-21-19(24-15)23-14-7-5-6-13(20)10-14;1-4-26-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-14-7-5-13(20)6-8-14;1-4-25-18(24)17-12(2)16(13(3)21-17)15-10-11-20-19(23-15)22-14-8-6-5-7-9-14/h3*5-10,22H,4H2,1-3H3,(H,21,23,24);5-11,21H,4H2,1-3H3,(H,20,22,23)
• InChIKey: HSFWZKPLXLPKFB-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 319.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.46
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(Cl)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C.CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccccc3)n2)c1C.

What is the InChIKey of 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?

The InChIKey is HSFWZKPLXLPKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19ClN4O2.C19H19FN4O2.C19H20N4O2/c1-4-26-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-14-7-5-13(20)6-8-14;1-4-26-18(25)17-11(2)16(12(3)22-17)15-8-9-21-19(24-15)23-14-7-5-6-13(20)10-14;1-4-26-18(25)17-11(2)16(12(3)22-17)15-9-10-21-19(24-15)23-14-7-5-13(20)6-8-14;1-4-25-18(24)17-12(2)16(13(3)21-17)15-10-11-20-19(23-15)22-14-8-6-5-7-9-14/h3*5-10,22H,4H2,1-3H3,(H,21,23,24);5-11,21H,4H2,1-3H3,(H,20,22,23).

What are the key properties of 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?

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 has a molecular weight of 1432.46 g/mol, XLogP of 17.48, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158572368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).