N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine

C101H118Cl3N21O3 — CID 158933937

About N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine (PubChem CID 158933937) has the molecular formula C101H118Cl3N21O3 and a molecular weight of 1780.56 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine.

Molecular Properties

• Compound Name: N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine
• PubChem CID: 158933937
• Molecular Formula: C101H118Cl3N21O3
• Molecular Weight: 1780.56 g/mol
• Exact Mass: 1777.88
• IUPAC Name: N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine
• SMILES: COc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(N)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3nn[nH]n3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
• InChI: InChI=1S/C30H31ClN4O2.C26H31ClN4O.C25H30ClN5.C20H26N8/c1-20(2)35(30(37)25-10-6-15-32-21(25)3)19-23-8-4-9-24(17-23)27-14-16-33-29(34-27)11-5-7-22-12-13-28(36)26(31)18-22;1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20;1-18-16-28-12-13-31(18)17-20-5-2-6-21(14-20)24-10-11-29-25(30-24)7-3-4-19-8-9-23(27)22(26)15-19;1-15-13-21-10-11-28(15)14-16-4-2-5-17(12-16)18-8-9-22-19(23-18)6-3-7-20-24-26-27-25-20/h4,6,8-10,12-18,20,36H,5,7,11,19H2,1-3H3;3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3;2,5-6,8-11,14-15,18,28H,3-4,7,12-13,16-17,27H2,1H3;2,4-5,8-9,12,15,21H,3,6-7,10-11,13-14H2,1H3,(H,24,25,26,27)/t;19-;18-;15-/m.000/s1
• InChIKey: JJKMMEPSIOGISE-OJVIWZLSSA-N
• XLogP: 17.18
• TPSA: 292.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.56
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine?

The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine (CID 158933937) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine.

What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine?

The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine is COc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(N)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3nn[nH]n3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.

What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine?

The InChIKey is JJKMMEPSIOGISE-OJVIWZLSSA-N. The full InChI is InChI=1S/C30H31ClN4O2.C26H31ClN4O.C25H30ClN5.C20H26N8/c1-20(2)35(30(37)25-10-6-15-32-21(25)3)19-23-8-4-9-24(17-23)27-14-16-33-29(34-27)11-5-7-22-12-13-28(36)26(31)18-22;1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20;1-18-16-28-12-13-31(18)17-20-5-2-6-21(14-20)24-10-11-29-25(30-24)7-3-4-19-8-9-23(27)22(26)15-19;1-15-13-21-10-11-28(15)14-16-4-2-5-17(12-16)18-8-9-22-19(23-18)6-3-7-20-24-26-27-25-20/h4,6,8-10,12-18,20,36H,5,7,11,19H2,1-3H3;3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3;2,5-6,8-11,14-15,18,28H,3-4,7,12-13,16-17,27H2,1H3;2,4-5,8-9,12,15,21H,3,6-7,10-11,13-14H2,1H3,(H,24,25,26,27)/t;19-;18-;15-/m.000/s1.

What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine?

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine has a molecular weight of 1780.56 g/mol, XLogP of 17.18, 31 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline;4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-[3-(2H-tetrazol-5-yl)propyl]pyrimidine is sourced from PubChem (CID 158933937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).