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

C106H107Cl2F7N12O14 — CID 158630777

IUPAC1-[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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone
SMILESCc1cc(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)cc3)CCOCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCOCC2)nc1
InChIInChI=1S/C18H17F3N2O2.2C18H19FN2O3.2C18H19FN2O2.C16H14Cl2N2O2/c1-11-4-13(6-14(5-11)18(19,20)21)17(2-3-17)7-16-22-8-12(9-23-16)15(25)10-24;19-15-3-1-14(2-4-15)18(5-7-24-8-6-18)9-17-20-10-13(11-21-17)16(23)12-22;19-15-3-1-2-14(8-15)18(4-6-24-7-5-18)9-17-20-10-13(11-21-17)16(23)12-22;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/h4-6,8-9,24H,2-3,7,10H2,1H3;1-4,10-11,22H,5-9,12H2;1-3,8,10-11,22H,4-7,9,12H2;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
InChIKeyHZDYUUIJRGDQPL-UHFFFAOYSA-N
MW1976.98 g/mol
LogP16.34
Rot. Bonds30

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

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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 158630777) has the molecular formula C106H107Cl2F7N12O14 and a molecular weight of 1976.98 g/mol. Its IUPAC name is 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone
PubChem CID158630777
Molecular FormulaC106H107Cl2F7N12O14
Molecular Weight1976.98 g/mol
Exact Mass1974.73
IUPAC Name1-[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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone
SMILESCc1cc(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)cc3)CCOCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCOCC2)nc1
InChIInChI=1S/C18H17F3N2O2.2C18H19FN2O3.2C18H19FN2O2.C16H14Cl2N2O2/c1-11-4-13(6-14(5-11)18(19,20)21)17(2-3-17)7-16-22-8-12(9-23-16)15(25)10-24;19-15-3-1-14(2-4-15)18(5-7-24-8-6-18)9-17-20-10-13(11-21-17)16(23)12-22;19-15-3-1-2-14(8-15)18(4-6-24-7-5-18)9-17-20-10-13(11-21-17)16(23)12-22;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/h4-6,8-9,24H,2-3,7,10H2,1H3;1-4,10-11,22H,5-9,12H2;1-3,8,10-11,22H,4-7,9,12H2;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
InChIKeyHZDYUUIJRGDQPL-UHFFFAOYSA-N
XLogP16.34
TPSA396.94 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.98
LogP ≤ 516.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;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-(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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone (CID 158630777) is 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;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-(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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;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.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)cc3)CCOCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCCC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(F)c3)CCOCC2)nc1.
What is the InChIKey of 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is HZDYUUIJRGDQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2.2C18H19FN2O3.2C18H19FN2O2.C16H14Cl2N2O2/c1-11-4-13(6-14(5-11)18(19,20)21)17(2-3-17)7-16-22-8-12(9-23-16)15(25)10-24;19-15-3-1-14(2-4-15)18(5-7-24-8-6-18)9-17-20-10-13(11-21-17)16(23)12-22;19-15-3-1-2-14(8-15)18(4-6-24-7-5-18)9-17-20-10-13(11-21-17)16(23)12-22;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/h4-6,8-9,24H,2-3,7,10H2,1H3;1-4,10-11,22H,5-9,12H2;1-3,8,10-11,22H,4-7,9,12H2;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.
What are the key properties of 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 1976.98 g/mol, XLogP of 16.34, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1-[2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158630777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).