1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone

C106H105Cl3F4N14O20 — CID 161297850

IUPAC1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone
SMILESCC(C)(Cc1ncc(C(=O)CO)cn1)c1ccccc1.COc1cc(F)ccc1CCc1ncc(C(=O)CO)cn1.COc1cccc(CO)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2c(Cl)cccc2Cl)nc1.O=C(CO)c1cnc(CCc2ccc3c(c2)OCO3)nc1.O=C(CO)c1cnc(CCc2ccccc2OC(F)(F)F)nc1
InChIInChI=1S/C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H13F3N2O3.C15H15FN2O3.C15H14N2O4.C14H12Cl2N2O2/c1-22-15-4-2-3-11(9-19)13(15)5-6-16-17-7-12(8-18-16)14(21)10-20;1-16(2,13-6-4-3-5-7-13)8-15-17-9-12(10-18-15)14(20)11-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-15(17,18)23-13-4-2-1-3-10(13)5-6-14-19-7-11(8-20-14)12(22)9-21;1-21-14-6-12(16)4-2-10(14)3-5-15-17-7-11(8-18-15)13(20)9-19;18-8-12(19)11-6-16-15(17-7-11)4-2-10-1-3-13-14(5-10)21-9-20-13;15-11-2-1-3-12(16)10(11)4-5-14-17-6-9(7-18-14)13(20)8-19/h2-4,7-8,19-20H,5-6,9-10H2,1H3;3-7,9-10,19H,8,11H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1-4,7-8,21H,5-6,9H2;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,18H,2,4,8-9H2;1-3,6-7,19H,4-5,8H2
InChIKeyVHFFDXUPKFLPCO-UHFFFAOYSA-N
MW2077.43 g/mol
LogP13.34
Rot. Bonds39

About 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone

1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone (PubChem CID 161297850) has the molecular formula C106H105Cl3F4N14O20 and a molecular weight of 2077.43 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone
PubChem CID161297850
Molecular FormulaC106H105Cl3F4N14O20
Molecular Weight2077.43 g/mol
Exact Mass2074.66
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone
SMILESCC(C)(Cc1ncc(C(=O)CO)cn1)c1ccccc1.COc1cc(F)ccc1CCc1ncc(C(=O)CO)cn1.COc1cccc(CO)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2c(Cl)cccc2Cl)nc1.O=C(CO)c1cnc(CCc2ccc3c(c2)OCO3)nc1.O=C(CO)c1cnc(CCc2ccccc2OC(F)(F)F)nc1
InChIInChI=1S/C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H13F3N2O3.C15H15FN2O3.C15H14N2O4.C14H12Cl2N2O2/c1-22-15-4-2-3-11(9-19)13(15)5-6-16-17-7-12(8-18-16)14(21)10-20;1-16(2,13-6-4-3-5-7-13)8-15-17-9-12(10-18-15)14(20)11-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-15(17,18)23-13-4-2-1-3-10(13)5-6-14-19-7-11(8-20-14)12(22)9-21;1-21-14-6-12(16)4-2-10(14)3-5-15-17-7-11(8-18-15)13(20)9-19;18-8-12(19)11-6-16-15(17-7-11)4-2-10-1-3-13-14(5-10)21-9-20-13;15-11-2-1-3-12(16)10(11)4-5-14-17-6-9(7-18-14)13(20)8-19/h2-4,7-8,19-20H,5-6,9-10H2,1H3;3-7,9-10,19H,8,11H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1-4,7-8,21H,5-6,9H2;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,18H,2,4,8-9H2;1-3,6-7,19H,4-5,8H2
InChIKeyVHFFDXUPKFLPCO-UHFFFAOYSA-N
XLogP13.34
TPSA507.94 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002077.43
LogP ≤ 513.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone (CID 161297850) is 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone is CC(C)(Cc1ncc(C(=O)CO)cn1)c1ccccc1.COc1cc(F)ccc1CCc1ncc(C(=O)CO)cn1.COc1cccc(CO)c1CCc1ncc(C(=O)CO)cn1.Cc1cc(Cl)ccc1CCc1ncc(C(=O)CO)cn1.O=C(CO)c1cnc(CCc2c(Cl)cccc2Cl)nc1.O=C(CO)c1cnc(CCc2ccc3c(c2)OCO3)nc1.O=C(CO)c1cnc(CCc2ccccc2OC(F)(F)F)nc1.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The InChIKey is VHFFDXUPKFLPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C16H18N2O2.C15H15ClN2O2.C15H13F3N2O3.C15H15FN2O3.C15H14N2O4.C14H12Cl2N2O2/c1-22-15-4-2-3-11(9-19)13(15)5-6-16-17-7-12(8-18-16)14(21)10-20;1-16(2,13-6-4-3-5-7-13)8-15-17-9-12(10-18-15)14(20)11-19;1-10-6-13(16)4-2-11(10)3-5-15-17-7-12(8-18-15)14(20)9-19;16-15(17,18)23-13-4-2-1-3-10(13)5-6-14-19-7-11(8-20-14)12(22)9-21;1-21-14-6-12(16)4-2-10(14)3-5-15-17-7-11(8-18-15)13(20)9-19;18-8-12(19)11-6-16-15(17-7-11)4-2-10-1-3-13-14(5-10)21-9-20-13;15-11-2-1-3-12(16)10(11)4-5-14-17-6-9(7-18-14)13(20)8-19/h2-4,7-8,19-20H,5-6,9-10H2,1H3;3-7,9-10,19H,8,11H2,1-2H3;2,4,6-8,19H,3,5,9H2,1H3;1-4,7-8,21H,5-6,9H2;2,4,6-8,19H,3,5,9H2,1H3;1,3,5-7,18H,2,4,8-9H2;1-3,6-7,19H,4-5,8H2.
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone?
1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone has a molecular weight of 2077.43 g/mol, XLogP of 13.34, 39 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chloro-2-methylphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2,6-dichlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methoxyphenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-[2-(hydroxymethyl)-6-methoxyphenyl]ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-methyl-2-phenylpropyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 161297850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).