4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate

C91H81BCl7F3N16O5 — CID 158135871

About 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate

4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 158135871) has the molecular formula C91H81BCl7F3N16O5 and a molecular weight of 1794.73 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate
• PubChem CID: 158135871
• Molecular Formula: C91H81BCl7F3N16O5
• Molecular Weight: 1794.73 g/mol
• Exact Mass: 1790.44
• IUPAC Name: 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate
• SMILES: C=C(C)c1cnc(-c2ccc(F)cc2)cc1Nc1ccnc2[nH]ccc12.C=C(C)c1cnc(-c2ccc(F)cc2)cc1Nc1ccnc2[nH]ccc12.C=C(C)c1cnc(-c2ccccc2)nc1Cl.C=C(C)c1cnc(Cl)cc1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.Nc1ccnc2c1CCN2.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/2C21H17FN4.C13H11ClN2.C8H9Cl2NO.C8H7Cl2N.C7H5Cl2NO2.C7H9N3.C6H6BFO2/c2*1-13(2)17-12-25-19(14-3-5-15(22)6-4-14)11-20(17)26-18-8-10-24-21-16(18)7-9-23-21;1-9(2)11-8-15-13(16-12(11)14)10-6-4-3-5-7-10;1-8(2,12)5-4-11-7(10)3-6(5)9;1-5(2)6-4-11-8(10)3-7(6)9;1-12-7(11)4-3-10-6(9)2-5(4)8;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-5(2-4-6)7(9)10/h2*3-12H,1H2,2H3,(H2,23,24,25,26);3-8H,1H2,2H3;3-4,12H,1-2H3;3-4H,1H2,2H3;2-3H,1H3;2,4H,1,3H2,(H3,8,9,10);1-4,9-10H
• InChIKey: FTIMWNHJENYKDY-UHFFFAOYSA-N
• XLogP: 23.26
• TPSA: 309.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.73
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate?

The IUPAC name of 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate (CID 158135871) is 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate.

What is the SMILES notation for 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate?

The canonical SMILES for 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate is C=C(C)c1cnc(-c2ccc(F)cc2)cc1Nc1ccnc2[nH]ccc12.C=C(C)c1cnc(-c2ccc(F)cc2)cc1Nc1ccnc2[nH]ccc12.C=C(C)c1cnc(-c2ccccc2)nc1Cl.C=C(C)c1cnc(Cl)cc1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.Nc1ccnc2c1CCN2.OB(O)c1ccc(F)cc1.

What is the InChIKey of 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate?

The InChIKey is FTIMWNHJENYKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17FN4.C13H11ClN2.C8H9Cl2NO.C8H7Cl2N.C7H5Cl2NO2.C7H9N3.C6H6BFO2/c2*1-13(2)17-12-25-19(14-3-5-15(22)6-4-14)11-20(17)26-18-8-10-24-21-16(18)7-9-23-21;1-9(2)11-8-15-13(16-12(11)14)10-6-4-3-5-7-10;1-8(2,12)5-4-11-7(10)3-6(5)9;1-5(2)6-4-11-8(10)3-7(6)9;1-12-7(11)4-3-10-6(9)2-5(4)8;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-5(2-4-6)7(9)10/h2*3-12H,1H2,2H3,(H2,23,24,25,26);3-8H,1H2,2H3;3-4,12H,1-2H3;3-4H,1H2,2H3;2-3H,1H3;2,4H,1,3H2,(H3,8,9,10);1-4,9-10H.

What are the key properties of 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate?

4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 1794.73 g/mol, XLogP of 23.26, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-phenyl-5-prop-1-en-2-ylpyrimidine;2,4-dichloro-5-prop-1-en-2-ylpyridine;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-amine;(4-fluorophenyl)boronic acid;bis(N-[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-amine);methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 158135871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).