1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone

C118H120ClF3N14O16 — CID 158892040

IUPAC1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone
SMILESCOc1cc(C)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.COc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.Cc1cccc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.O=C(CO)c1cnc(CC2(c3cc(F)cc(F)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)c(Cl)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCC2)nc1
InChIInChI=1S/C18H20N2O3.C17H18N2O3.3C17H18N2O2.C16H14ClFN2O2.C16H14F2N2O2/c1-12-5-14(7-15(6-12)23-2)18(3-4-18)8-17-19-9-13(10-20-17)16(22)11-21;1-22-15-5-3-2-4-13(15)17(6-7-17)8-16-18-9-12(10-19-16)14(21)11-20;1-12-3-2-4-14(7-12)17(5-6-17)8-16-18-9-13(10-19-16)15(21)11-20;1-12-4-2-3-5-14(12)17(6-7-17)8-16-18-9-13(10-19-16)15(21)11-20;20-12-15(21)13-10-18-16(19-11-13)9-17(7-4-8-17)14-5-2-1-3-6-14;17-12-5-11(1-2-13(12)18)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;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/h5-7,9-10,21H,3-4,8,11H2,1-2H3;2-5,9-10,20H,6-8,11H2,1H3;2-4,7,9-10,20H,5-6,8,11H2,1H3;2-5,9-10,20H,6-8,11H2,1H3;1-3,5-6,10-11,20H,4,7-9,12H2;1-2,5,7-8,21H,3-4,6,9H2;3-5,7-8,21H,1-2,6,9H2
InChIKeyJEJAJHYCLUNAIE-UHFFFAOYSA-N
MW2082.79 g/mol
LogP15.88
Rot. Bonds37

About 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone

1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 158892040) has the molecular formula C118H120ClF3N14O16 and a molecular weight of 2082.79 g/mol. Its IUPAC name is 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone
PubChem CID158892040
Molecular FormulaC118H120ClF3N14O16
Molecular Weight2082.79 g/mol
Exact Mass2080.86
IUPAC Name1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone
SMILESCOc1cc(C)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.COc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.Cc1cccc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.O=C(CO)c1cnc(CC2(c3cc(F)cc(F)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)c(Cl)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCC2)nc1
InChIInChI=1S/C18H20N2O3.C17H18N2O3.3C17H18N2O2.C16H14ClFN2O2.C16H14F2N2O2/c1-12-5-14(7-15(6-12)23-2)18(3-4-18)8-17-19-9-13(10-20-17)16(22)11-21;1-22-15-5-3-2-4-13(15)17(6-7-17)8-16-18-9-12(10-19-16)14(21)11-20;1-12-3-2-4-14(7-12)17(5-6-17)8-16-18-9-13(10-19-16)15(21)11-20;1-12-4-2-3-5-14(12)17(6-7-17)8-16-18-9-13(10-19-16)15(21)11-20;20-12-15(21)13-10-18-16(19-11-13)9-17(7-4-8-17)14-5-2-1-3-6-14;17-12-5-11(1-2-13(12)18)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;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/h5-7,9-10,21H,3-4,8,11H2,1-2H3;2-5,9-10,20H,6-8,11H2,1H3;2-4,7,9-10,20H,5-6,8,11H2,1H3;2-5,9-10,20H,6-8,11H2,1H3;1-3,5-6,10-11,20H,4,7-9,12H2;1-2,5,7-8,21H,3-4,6,9H2;3-5,7-8,21H,1-2,6,9H2
InChIKeyJEJAJHYCLUNAIE-UHFFFAOYSA-N
XLogP15.88
TPSA460.02 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002082.79
LogP ≤ 515.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone (CID 158892040) is 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone is COc1cc(C)cc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.COc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.Cc1cccc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1ccccc1C1(Cc2ncc(C(=O)CO)cn2)CC1.O=C(CO)c1cnc(CC2(c3cc(F)cc(F)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)c(Cl)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCC2)nc1.
What is the InChIKey of 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone?
The InChIKey is JEJAJHYCLUNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C17H18N2O3.3C17H18N2O2.C16H14ClFN2O2.C16H14F2N2O2/c1-12-5-14(7-15(6-12)23-2)18(3-4-18)8-17-19-9-13(10-20-17)16(22)11-21;1-22-15-5-3-2-4-13(15)17(6-7-17)8-16-18-9-12(10-19-16)14(21)11-20;1-12-3-2-4-14(7-12)17(5-6-17)8-16-18-9-13(10-19-16)15(21)11-20;1-12-4-2-3-5-14(12)17(6-7-17)8-16-18-9-13(10-19-16)15(21)11-20;20-12-15(21)13-10-18-16(19-11-13)9-17(7-4-8-17)14-5-2-1-3-6-14;17-12-5-11(1-2-13(12)18)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;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/h5-7,9-10,21H,3-4,8,11H2,1-2H3;2-5,9-10,20H,6-8,11H2,1H3;2-4,7,9-10,20H,5-6,8,11H2,1H3;2-5,9-10,20H,6-8,11H2,1H3;1-3,5-6,10-11,20H,4,7-9,12H2;1-2,5,7-8,21H,3-4,6,9H2;3-5,7-8,21H,1-2,6,9H2.
What are the key properties of 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone?
1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 2082.79 g/mol, XLogP of 15.88, 37 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(3-methoxy-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[(1-phenylcyclobutyl)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158892040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).