4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

C130H152F4N18O5 — CID 159220721

About 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 159220721) has the molecular formula C130H152F4N18O5 and a molecular weight of 2122.76 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
• PubChem CID: 159220721
• Molecular Formula: C130H152F4N18O5
• Molecular Weight: 2122.76 g/mol
• Exact Mass: 2121.21
• IUPAC Name: 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
• SMILES: CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCNCC4)c3)n2)c1.O=C(O)C1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCC4CCCC4)c3)n2)cc1
• InChI: InChI=1S/C28H34N2O.C27H34N4O.C26H30F2N4.C25H28N4O3.C24H26F2N4/c31-26-17-15-23(16-18-26)11-6-14-28-29-20-19-27(30-28)25-13-5-12-24(21-25)10-4-3-9-22-7-1-2-8-22;1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;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;30-21-9-7-18(8-10-21)3-2-6-24-27-12-11-22(28-24)20-5-1-4-19(15-20)16-29-14-13-26-23(17-29)25(31)32;25-21-14-18(15-22(26)16-21)3-2-6-24-28-8-7-23(29-24)20-5-1-4-19(13-20)17-30-11-9-27-10-12-30/h5,12-13,15-22,31H,1-4,6-11,14H2;4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3;1,4-5,7-12,15,23,26,30H,2-3,6,13-14,16-17H2,(H,31,32);1,4-5,7-8,13-16,27H,2-3,6,9-12,17H2/t;;18-,19+;;/m..1../s1
• InChIKey: KRQMBIFMXOPQIJ-YLQQEQETSA-N
• XLogP: 23.10
• TPSA: 276.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.76
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?

The IUPAC name of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (CID 159220721) is 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.

What is the SMILES notation for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?

The canonical SMILES for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCNCC4)c3)n2)c1.O=C(O)C1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCC4CCCC4)c3)n2)cc1.

What is the InChIKey of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?

The InChIKey is KRQMBIFMXOPQIJ-YLQQEQETSA-N. The full InChI is InChI=1S/C28H34N2O.C27H34N4O.C26H30F2N4.C25H28N4O3.C24H26F2N4/c31-26-17-15-23(16-18-26)11-6-14-28-29-20-19-27(30-28)25-13-5-12-24(21-25)10-4-3-9-22-7-1-2-8-22;1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;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;30-21-9-7-18(8-10-21)3-2-6-24-27-12-11-22(28-24)20-5-1-4-19(15-20)16-29-14-13-26-23(17-29)25(31)32;25-21-14-18(15-22(26)16-21)3-2-6-24-28-8-7-23(29-24)20-5-1-4-19(13-20)17-30-11-9-27-10-12-30/h5,12-13,15-22,31H,1-4,6-11,14H2;4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3;1,4-5,7-12,15,23,26,30H,2-3,6,13-14,16-17H2,(H,31,32);1,4-5,7-8,13-16,27H,2-3,6,9-12,17H2/t;;18-,19+;;/m..1../s1.

What are the key properties of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?

4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 2122.76 g/mol, XLogP of 23.10, 42 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 159220721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).