1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone

C86H82Cl3F3N12O12 — CID 160993784

IUPAC1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone
SMILESCc1ccc(CCc2ncc(C(=O)CO)cn2)cc1.O=C(CO)c1cnc(CCc2ccc(Cl)cc2)nc1.O=C(CO)c1cnc(CCc2cccc(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccccc2)nc1.O=C(CO)c1cnc(CCc2ccccc2C(F)(F)F)nc1.O=C(CO)c1cnc(CCc2ccccc2Cl)nc1
InChIInChI=1S/C15H13F3N2O2.C15H16N2O2.3C14H13ClN2O2.C14H14N2O2/c16-15(17,18)12-4-2-1-3-10(12)5-6-14-19-7-11(8-20-14)13(22)9-21;1-11-2-4-12(5-3-11)6-7-15-16-8-13(9-17-15)14(19)10-18;15-12-4-1-10(2-5-12)3-6-14-16-7-11(8-17-14)13(19)9-18;15-12-3-1-2-10(6-12)4-5-14-16-7-11(8-17-14)13(19)9-18;15-12-4-2-1-3-10(12)5-6-14-16-7-11(8-17-14)13(19)9-18;17-10-13(18)12-8-15-14(16-9-12)7-6-11-4-2-1-3-5-11/h1-4,7-8,21H,5-6,9H2;2-5,8-9,18H,6-7,10H2,1H3;1-2,4-5,7-8,18H,3,6,9H2;1-3,6-8,18H,4-5,9H2;1-4,7-8,18H,5-6,9H2;1-5,8-9,17H,6-7,10H2
InChIKeyTUYZDFANKABEDQ-UHFFFAOYSA-N
MW1639.03 g/mol
LogP11.91
Rot. Bonds30

About 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone

1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone (PubChem CID 160993784) has the molecular formula C86H82Cl3F3N12O12 and a molecular weight of 1639.03 g/mol. Its IUPAC name is 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone
PubChem CID160993784
Molecular FormulaC86H82Cl3F3N12O12
Molecular Weight1639.03 g/mol
Exact Mass1636.52
IUPAC Name1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone
SMILESCc1ccc(CCc2ncc(C(=O)CO)cn2)cc1.O=C(CO)c1cnc(CCc2ccc(Cl)cc2)nc1.O=C(CO)c1cnc(CCc2cccc(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccccc2)nc1.O=C(CO)c1cnc(CCc2ccccc2C(F)(F)F)nc1.O=C(CO)c1cnc(CCc2ccccc2Cl)nc1
InChIInChI=1S/C15H13F3N2O2.C15H16N2O2.3C14H13ClN2O2.C14H14N2O2/c16-15(17,18)12-4-2-1-3-10(12)5-6-14-19-7-11(8-20-14)13(22)9-21;1-11-2-4-12(5-3-11)6-7-15-16-8-13(9-17-15)14(19)10-18;15-12-4-1-10(2-5-12)3-6-14-16-7-11(8-17-14)13(19)9-18;15-12-3-1-2-10(6-12)4-5-14-16-7-11(8-17-14)13(19)9-18;15-12-4-2-1-3-10(12)5-6-14-16-7-11(8-17-14)13(19)9-18;17-10-13(18)12-8-15-14(16-9-12)7-6-11-4-2-1-3-5-11/h1-4,7-8,21H,5-6,9H2;2-5,8-9,18H,6-7,10H2,1H3;1-2,4-5,7-8,18H,3,6,9H2;1-3,6-8,18H,4-5,9H2;1-4,7-8,18H,5-6,9H2;1-5,8-9,17H,6-7,10H2
InChIKeyTUYZDFANKABEDQ-UHFFFAOYSA-N
XLogP11.91
TPSA378.48 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001639.03
LogP ≤ 511.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone (CID 160993784) is 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone is Cc1ccc(CCc2ncc(C(=O)CO)cn2)cc1.O=C(CO)c1cnc(CCc2ccc(Cl)cc2)nc1.O=C(CO)c1cnc(CCc2cccc(Cl)c2)nc1.O=C(CO)c1cnc(CCc2ccccc2)nc1.O=C(CO)c1cnc(CCc2ccccc2C(F)(F)F)nc1.O=C(CO)c1cnc(CCc2ccccc2Cl)nc1.
What is the InChIKey of 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone?
The InChIKey is TUYZDFANKABEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.C15H16N2O2.3C14H13ClN2O2.C14H14N2O2/c16-15(17,18)12-4-2-1-3-10(12)5-6-14-19-7-11(8-20-14)13(22)9-21;1-11-2-4-12(5-3-11)6-7-15-16-8-13(9-17-15)14(19)10-18;15-12-4-1-10(2-5-12)3-6-14-16-7-11(8-17-14)13(19)9-18;15-12-3-1-2-10(6-12)4-5-14-16-7-11(8-17-14)13(19)9-18;15-12-4-2-1-3-10(12)5-6-14-16-7-11(8-17-14)13(19)9-18;17-10-13(18)12-8-15-14(16-9-12)7-6-11-4-2-1-3-5-11/h1-4,7-8,21H,5-6,9H2;2-5,8-9,18H,6-7,10H2,1H3;1-2,4-5,7-8,18H,3,6,9H2;1-3,6-8,18H,4-5,9H2;1-4,7-8,18H,5-6,9H2;1-5,8-9,17H,6-7,10H2.
What are the key properties of 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone?
1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone has a molecular weight of 1639.03 g/mol, XLogP of 11.91, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(3-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-chlorophenyl)ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-(4-methylphenyl)ethyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-(2-phenylethyl)pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 160993784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).