1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)

C102H95Cl3F10N12O12 — CID 160594845

About 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)

1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) (PubChem CID 160594845) has the molecular formula C102H95Cl3F10N12O12 and a molecular weight of 1977.29 g/mol. Its IUPAC name is 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone).

Molecular Properties

• Compound Name: 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)
• PubChem CID: 160594845
• Molecular Formula: C102H95Cl3F10N12O12
• Molecular Weight: 1977.29 g/mol
• Exact Mass: 1974.61
• IUPAC Name: 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)
• SMILES: Cc1cc(C(F)(F)F)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1cc(C(F)(F)F)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.O=C(CO)c1cnc(CC2(c3cc(Cl)cc(Cl)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)cc3)CCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)cc3Cl)CC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3F)CC2)nc1
• InChI: InChI=1S/2C18H17F3N2O2.C18H19FN2O2.C16H14Cl2N2O2.C16H14ClFN2O2.C16H14F2N2O2/c2*1-11-4-13(6-14(5-11)18(19,20)21)17(2-3-17)7-16-22-8-12(9-23-16)15(25)10-24;19-15-5-3-14(4-6-15)18(7-1-2-8-18)9-17-20-10-13(11-21-17)16(23)12-22;17-12-3-11(4-13(18)5-12)16(1-2-16)6-15-19-7-10(8-20-15)14(22)9-21;17-13-5-11(18)1-2-12(13)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;17-12-3-1-2-11(15(12)18)16(4-5-16)6-14-19-7-10(8-20-14)13(22)9-21/h2*4-6,8-9,24H,2-3,7,10H2,1H3;3-6,10-11,22H,1-2,7-9,12H2;3-5,7-8,21H,1-2,6,9H2;1-2,5,7-8,21H,3-4,6,9H2;1-3,7-8,21H,4-6,9H2
• InChIKey: RDMLLEUSXXFFET-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 378.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.29
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)?

The IUPAC name of 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) (CID 160594845) is 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone).

What is the SMILES notation for 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)?

The canonical SMILES for 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) is Cc1cc(C(F)(F)F)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1cc(C(F)(F)F)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.O=C(CO)c1cnc(CC2(c3cc(Cl)cc(Cl)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)cc3)CCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)cc3Cl)CC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3F)CC2)nc1.

What is the InChIKey of 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)?

The InChIKey is RDMLLEUSXXFFET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17F3N2O2.C18H19FN2O2.C16H14Cl2N2O2.C16H14ClFN2O2.C16H14F2N2O2/c2*1-11-4-13(6-14(5-11)18(19,20)21)17(2-3-17)7-16-22-8-12(9-23-16)15(25)10-24;19-15-5-3-14(4-6-15)18(7-1-2-8-18)9-17-20-10-13(11-21-17)16(23)12-22;17-12-3-11(4-13(18)5-12)16(1-2-16)6-15-19-7-10(8-20-15)14(22)9-21;17-13-5-11(18)1-2-12(13)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;17-12-3-1-2-11(15(12)18)16(4-5-16)6-14-19-7-10(8-20-14)13(22)9-21/h2*4-6,8-9,24H,2-3,7,10H2,1H3;3-6,10-11,22H,1-2,7-9,12H2;3-5,7-8,21H,1-2,6,9H2;1-2,5,7-8,21H,3-4,6,9H2;1-3,7-8,21H,4-6,9H2.

What are the key properties of 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)?

1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) has a molecular weight of 1977.29 g/mol, XLogP of 17.51, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-dichlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,3-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) is sourced from PubChem (CID 160594845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).