2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

C79H92F4N12O4 — CID 157224083

About 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (PubChem CID 157224083) has the molecular formula C79H92F4N12O4 and a molecular weight of 1349.68 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
• PubChem CID: 157224083
• Molecular Formula: C79H92F4N12O4
• Molecular Weight: 1349.68 g/mol
• Exact Mass: 1348.73
• IUPAC Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
• SMILES: COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.C[C@@H]1CN[C@@H](C)CN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1
• InChI: InChI=1S/C27H32N4O3.C26H30F2N4O.C26H30F2N4/c32-24-10-7-20(8-11-24)3-2-6-26-29-14-13-25(30-26)22-5-1-4-21(17-22)18-31-16-15-28-23(19-31)9-12-27(33)34;1-18-16-29-10-11-32(18)17-20-6-7-25(33-2)23(14-20)24-8-9-30-26(31-24)5-3-4-19-12-21(27)15-22(28)13-19;1-18-16-32(19(2)15-30-18)17-21-6-3-7-22(11-21)25-9-10-29-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20/h1,4-5,7-8,10-11,13-14,17,23,28,32H,2-3,6,9,12,15-16,18-19H2,(H,33,34);6-9,12-15,18,29H,3-5,10-11,16-17H2,1-2H3;3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3/t;18-;18-,19+/m.00/s1
• InChIKey: ATIJUZVCUYEHFT-XUSFZDOXSA-N
• XLogP: 12.84
• TPSA: 189.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.68
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?

The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (CID 157224083) is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?

The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.C[C@@H]1CN[C@@H](C)CN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.O=C(O)CCC1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.

What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?

The InChIKey is ATIJUZVCUYEHFT-XUSFZDOXSA-N. The full InChI is InChI=1S/C27H32N4O3.C26H30F2N4O.C26H30F2N4/c32-24-10-7-20(8-11-24)3-2-6-26-29-14-13-25(30-26)22-5-1-4-21(17-22)18-31-16-15-28-23(19-31)9-12-27(33)34;1-18-16-29-10-11-32(18)17-20-6-7-25(33-2)23(14-20)24-8-9-30-26(31-24)5-3-4-19-12-21(27)15-22(28)13-19;1-18-16-32(19(2)15-30-18)17-21-6-3-7-22(11-21)25-9-10-29-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20/h1,4-5,7-8,10-11,13-14,17,23,28,32H,2-3,6,9,12,15-16,18-19H2,(H,33,34);6-9,12-15,18,29H,3-5,10-11,16-17H2,1-2H3;3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3/t;18-;18-,19+/m.00/s1.

What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid has a molecular weight of 1349.68 g/mol, XLogP of 12.84, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 157224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).