1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone

C108H108Cl2F8N14O16 — CID 158956717

IUPAC1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone
SMILESCC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1.CC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1F.COc1cccc(OC)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.Cc1cccc(C)c1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2ccc(F)c(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccc(F)cc2C(F)(F)F)nc1
InChIInChI=1S/C16H16F2N2O2.C16H17FN2O2.C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H12F4N2O2.C14H12ClFN2O2/c1-16(2,12-4-3-11(17)5-13(12)18)6-15-19-7-10(8-20-15)14(22)9-21;1-16(2,12-3-5-13(17)6-4-12)7-15-18-8-11(9-19-15)14(21)10-20;1-21-14-4-3-5-15(22-2)12(14)6-7-16-17-8-11(9-18-16)13(20)10-19;1-11-4-3-5-12(2)14(11)6-7-16-17-8-13(9-18-16)15(20)10-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-11-3-1-9(12(5-11)15(17,18)19)2-4-14-20-6-10(7-21-14)13(23)8-22;15-11-5-9(1-3-12(11)16)2-4-14-17-6-10(7-18-14)13(20)8-19/h3-5,7-8,21H,6,9H2,1-2H3;3-6,8-9,20H,7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,22H,2,4,8H2;1,3,5-7,19H,2,4,8H2
InChIKeyJMCBRGDMEPZWFI-UHFFFAOYSA-N
MW2081.02 g/mol
LogP15.49
Rot. Bonds37

About 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone

1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone (PubChem CID 158956717) has the molecular formula C108H108Cl2F8N14O16 and a molecular weight of 2081.02 g/mol. Its IUPAC name is 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone
PubChem CID158956717
Molecular FormulaC108H108Cl2F8N14O16
Molecular Weight2081.02 g/mol
Exact Mass2078.73
IUPAC Name1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone
SMILESCC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1.CC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1F.COc1cccc(OC)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.Cc1cccc(C)c1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2ccc(F)c(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccc(F)cc2C(F)(F)F)nc1
InChIInChI=1S/C16H16F2N2O2.C16H17FN2O2.C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H12F4N2O2.C14H12ClFN2O2/c1-16(2,12-4-3-11(17)5-13(12)18)6-15-19-7-10(8-20-15)14(22)9-21;1-16(2,12-3-5-13(17)6-4-12)7-15-18-8-11(9-19-15)14(21)10-20;1-21-14-4-3-5-15(22-2)12(14)6-7-16-17-8-11(9-18-16)13(20)10-19;1-11-4-3-5-12(2)14(11)6-7-16-17-8-13(9-18-16)15(20)10-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-11-3-1-9(12(5-11)15(17,18)19)2-4-14-20-6-10(7-21-14)13(23)8-22;15-11-5-9(1-3-12(11)16)2-4-14-17-6-10(7-18-14)13(20)8-19/h3-5,7-8,21H,6,9H2,1-2H3;3-6,8-9,20H,7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,22H,2,4,8H2;1,3,5-7,19H,2,4,8H2
InChIKeyJMCBRGDMEPZWFI-UHFFFAOYSA-N
XLogP15.49
TPSA460.02 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002081.02
LogP ≤ 515.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone (CID 158956717) is 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone is CC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1.CC(C)(Cc1ncc(C(=O)CO)cn1)c1ccc(F)cc1F.COc1cccc(OC)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.Cc1cccc(C)c1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2ccc(F)c(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccc(F)cc2C(F)(F)F)nc1.
What is the InChIKey of 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone?
The InChIKey is JMCBRGDMEPZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2.C16H17FN2O2.C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H12F4N2O2.C14H12ClFN2O2/c1-16(2,12-4-3-11(17)5-13(12)18)6-15-19-7-10(8-20-15)14(22)9-21;1-16(2,12-3-5-13(17)6-4-12)7-15-18-8-11(9-19-15)14(21)10-20;1-21-14-4-3-5-15(22-2)12(14)6-7-16-17-8-11(9-18-16)13(20)10-19;1-11-4-3-5-12(2)14(11)6-7-16-17-8-13(9-18-16)15(20)10-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-11-3-1-9(12(5-11)15(17,18)19)2-4-14-20-6-10(7-21-14)13(23)8-22;15-11-5-9(1-3-12(11)16)2-4-14-17-6-10(7-18-14)13(20)8-19/h3-5,7-8,21H,6,9H2,1-2H3;3-6,8-9,20H,7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;3-5,8-9,19H,6-7,10H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,22H,2,4,8H2;1,3,5-7,19H,2,4,8H2.
What are the key properties of 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone?
1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone has a molecular weight of 2081.02 g/mol, XLogP of 15.49, 37 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chloro-4-fluorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,4-difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dimethylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 158956717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).