2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C103H122F4N16O2 — CID 158044616

About 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 158044616) has the molecular formula C103H122F4N16O2 and a molecular weight of 1692.21 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• PubChem CID: 158044616
• Molecular Formula: C103H122F4N16O2
• Molecular Weight: 1692.21 g/mol
• Exact Mass: 1690.99
• IUPAC Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• SMILES: CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1
• InChI: InChI=1S/C27H34N4O.C26H32N4O.2C25H28F2N4/c1-2-5-24-19-28-16-17-31(24)20-22-7-3-8-23(18-22)26-14-15-29-27(30-26)9-4-6-21-10-12-25(32)13-11-21;1-2-23-18-27-15-16-30(23)19-21-6-3-7-22(17-21)25-13-14-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20;2*1-18-16-31(11-10-28-18)17-20-5-2-6-21(12-20)24-8-9-29-25(30-24)7-3-4-19-13-22(26)15-23(27)14-19/h3,7-8,10-15,18,24,28,32H,2,4-6,9,16-17,19-20H2,1H3;3,6-7,9-14,17,23,27,31H,2,4-5,8,15-16,18-19H2,1H3;2*2,5-6,8-9,12-15,18,28H,3-4,7,10-11,16-17H2,1H3/t;;2*18-/m..10/s1
• InChIKey: FITHZDPOHOEHIN-UORZGJIASA-N
• XLogP: 17.59
• TPSA: 204.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1692.21
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 158044616) is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.

What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The InChIKey is FITHZDPOHOEHIN-UORZGJIASA-N. The full InChI is InChI=1S/C27H34N4O.C26H32N4O.2C25H28F2N4/c1-2-5-24-19-28-16-17-31(24)20-22-7-3-8-23(18-22)26-14-15-29-27(30-26)9-4-6-21-10-12-25(32)13-11-21;1-2-23-18-27-15-16-30(23)19-21-6-3-7-22(17-21)25-13-14-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20;2*1-18-16-31(11-10-28-18)17-20-5-2-6-21(12-20)24-8-9-29-25(30-24)7-3-4-19-13-22(26)15-23(27)14-19/h3,7-8,10-15,18,24,28,32H,2,4-6,9,16-17,19-20H2,1H3;3,6-7,9-14,17,23,27,31H,2,4-5,8,15-16,18-19H2,1H3;2*2,5-6,8-9,12-15,18,28H,3-4,7,10-11,16-17H2,1H3/t;;2*18-/m..10/s1.

What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1692.21 g/mol, XLogP of 17.59, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 158044616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).