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

C123H122Cl3F9N14O15 — CID 159662738

IUPAC1-[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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)
SMILESCOc1ccc(C2(Cc3ncc(C(=O)CO)cn3)CCCC2)cc1.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)c3)CCCC2)nc1
InChIInChI=1S/C19H22N2O3.2C18H17F3N2O2.2C18H19FN2O2.C16H14Cl2N2O2.C16H14ClFN2O2/c1-24-16-6-4-15(5-7-16)19(8-2-3-9-19)10-18-20-11-14(12-21-18)17(23)13-22;2*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;19-15-5-3-4-14(8-15)18(6-1-2-7-18)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/h4-7,11-12,22H,2-3,8-10,13H2,1H3;2*4-6,8-9,24H,2-3,7,10H2,1H3;3-6,10-11,22H,1-2,7-9,12H2;3-5,8,10-11,22H,1-2,6-7,9,12H2;3-5,7-8,21H,1-2,6,9H2;1-2,5,7-8,21H,3-4,6,9H2
InChIKeyMTADQBXQUKYNTQ-UHFFFAOYSA-N
MW2313.75 g/mol
LogP20.86
Rot. Bonds36

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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) (PubChem CID 159662738) has the molecular formula C123H122Cl3F9N14O15 and a molecular weight of 2313.75 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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone).

Molecular Properties

Compound Name1-[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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)
PubChem CID159662738
Molecular FormulaC123H122Cl3F9N14O15
Molecular Weight2313.75 g/mol
Exact Mass2310.81
IUPAC Name1-[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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)
SMILESCOc1ccc(C2(Cc3ncc(C(=O)CO)cn3)CCCC2)cc1.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)c3)CCCC2)nc1
InChIInChI=1S/C19H22N2O3.2C18H17F3N2O2.2C18H19FN2O2.C16H14Cl2N2O2.C16H14ClFN2O2/c1-24-16-6-4-15(5-7-16)19(8-2-3-9-19)10-18-20-11-14(12-21-18)17(23)13-22;2*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;19-15-5-3-4-14(8-15)18(6-1-2-7-18)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/h4-7,11-12,22H,2-3,8-10,13H2,1H3;2*4-6,8-9,24H,2-3,7,10H2,1H3;3-6,10-11,22H,1-2,7-9,12H2;3-5,8,10-11,22H,1-2,6-7,9,12H2;3-5,7-8,21H,1-2,6,9H2;1-2,5,7-8,21H,3-4,6,9H2
InChIKeyMTADQBXQUKYNTQ-UHFFFAOYSA-N
XLogP20.86
TPSA450.79 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002313.75
LogP ≤ 520.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) with MolForge

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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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) (CID 159662738) 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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) is COc1ccc(C2(Cc3ncc(C(=O)CO)cn3)CCCC2)cc1.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)c3)CCCC2)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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone)?
The InChIKey is MTADQBXQUKYNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.2C18H17F3N2O2.2C18H19FN2O2.C16H14Cl2N2O2.C16H14ClFN2O2/c1-24-16-6-4-15(5-7-16)19(8-2-3-9-19)10-18-20-11-14(12-21-18)17(23)13-22;2*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;19-15-5-3-4-14(8-15)18(6-1-2-7-18)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/h4-7,11-12,22H,2-3,8-10,13H2,1H3;2*4-6,8-9,24H,2-3,7,10H2,1H3;3-6,10-11,22H,1-2,7-9,12H2;3-5,8,10-11,22H,1-2,6-7,9,12H2;3-5,7-8,21H,1-2,6,9H2;1-2,5,7-8,21H,3-4,6,9H2.
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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) has a molecular weight of 2313.75 g/mol, XLogP of 20.86, 36 rotatable bonds, 7 hydrogen bond donors, and 29 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-(3-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(4-fluorophenyl)cyclopentyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrimidin-5-yl]ethanone;bis(2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone) is sourced from PubChem (CID 159662738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).