2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone

C120H104ClF2N9O18 — CID 162061123

About 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone

2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone (PubChem CID 162061123) has the molecular formula C120H104ClF2N9O18 and a molecular weight of 2033.65 g/mol. Its IUPAC name is 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone
• PubChem CID: 162061123
• Molecular Formula: C120H104ClF2N9O18
• Molecular Weight: 2033.65 g/mol
• Exact Mass: 2031.72
• IUPAC Name: 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone
• SMILES: CC(=O)c1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2C)c1.COc1ccccc1Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccn1.COc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(Cc1ccc(Cc2ccccc2)nn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1ccc(Cc2ccccc2Cl)nn1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H20F2N2O4.C25H23NO4.C24H22N2O4.C23H19ClN2O3.C23H20N2O3/c1-14-13-28-22(29-23(14)17-5-3-4-16(10-17)15(2)30)12-21(31)24(8-9-24)18-6-7-19-20(11-18)33-25(26,27)32-19;1-28-21-5-3-2-4-18(21)14-20-12-17(8-11-26-20)13-24(27)25(9-10-25)19-6-7-22-23(15-19)30-16-29-22;1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;24-19-4-2-1-3-15(19)11-17-6-7-18(26-25-17)13-22(27)23(9-10-23)16-5-8-20-21(12-16)29-14-28-20;26-22(23(10-11-23)17-6-9-20-21(13-17)28-15-27-20)14-19-8-7-18(24-25-19)12-16-4-2-1-3-5-16/h3-7,10-11,13H,8-9,12H2,1-2H3;2-8,11-12,15H,9-10,13-14,16H2,1H3;2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-8,12H,9-11,13-14H2;1-9,13H,10-12,14-15H2
• InChIKey: YZVWQUGCVIQYBC-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 328.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.65
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone?

The IUPAC name of 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone (CID 162061123) is 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone?

The canonical SMILES for 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone is CC(=O)c1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2C)c1.COc1ccccc1Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccn1.COc1ccccc1Nc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.O=C(Cc1ccc(Cc2ccccc2)nn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1ccc(Cc2ccccc2Cl)nn1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone?

The InChIKey is YZVWQUGCVIQYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4.C25H23NO4.C24H22N2O4.C23H19ClN2O3.C23H20N2O3/c1-14-13-28-22(29-23(14)17-5-3-4-16(10-17)15(2)30)12-21(31)24(8-9-24)18-6-7-19-20(11-18)33-25(26,27)32-19;1-28-21-5-3-2-4-18(21)14-20-12-17(8-11-26-20)13-24(27)25(9-10-25)19-6-7-22-23(15-19)30-16-29-22;1-28-19-5-3-2-4-18(19)26-23-9-6-16(14-25-23)12-22(27)24(10-11-24)17-7-8-20-21(13-17)30-15-29-20;24-19-4-2-1-3-15(19)11-17-6-7-18(26-25-17)13-22(27)23(9-10-23)16-5-8-20-21(12-16)29-14-28-20;26-22(23(10-11-23)17-6-9-20-21(13-17)28-15-27-20)14-19-8-7-18(24-25-19)12-16-4-2-1-3-5-16/h3-7,10-11,13H,8-9,12H2,1-2H3;2-8,11-12,15H,9-10,13-14,16H2,1H3;2-9,13-14H,10-12,15H2,1H3,(H,25,26);1-8,12H,9-11,13-14H2;1-9,13H,10-12,14-15H2.

What are the key properties of 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone?

2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone has a molecular weight of 2033.65 g/mol, XLogP of 21.41, 32 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-acetylphenyl)-5-methylpyrimidin-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyridazin-3-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyridazin-3-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-methoxyanilino)-3-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]ethanone is sourced from PubChem (CID 162061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).