1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

C89H94Cl3IN22OS2 — CID 158496732

About 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (PubChem CID 158496732) has the molecular formula C89H94Cl3IN22OS2 and a molecular weight of 1785.28 g/mol. Its IUPAC name is 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.

Molecular Properties

• Compound Name: 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
• PubChem CID: 158496732
• Molecular Formula: C89H94Cl3IN22OS2
• Molecular Weight: 1785.28 g/mol
• Exact Mass: 1782.55
• IUPAC Name: 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
• SMILES: CN1CCN(c2ncc(I)c(-c3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3cccc(CC(=O)CN)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2nccc(-c3ccccc3)n2)CC1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccccc2)n1
• InChI: InChI=1S/C24H27N5OS.C21H23N5S.C15H17IN4.C15H18N4.C10H7ClN2.C4H2Cl2N2/c1-28-10-12-29(13-11-28)24-26-17-22(23(27-24)19-7-3-2-4-8-19)31-21-9-5-6-18(15-21)14-20(30)16-25;1-25-10-12-26(13-11-25)21-23-15-19(27-18-9-5-8-17(22)14-18)20(24-21)16-6-3-2-4-7-16;1-19-7-9-20(10-8-19)15-17-11-13(16)14(18-15)12-5-3-2-4-6-12;1-18-9-11-19(12-10-18)15-16-8-7-14(17-15)13-5-3-2-4-6-13;11-10-12-7-6-9(13-10)8-4-2-1-3-5-8;5-3-1-2-7-4(6)8-3/h2-9,15,17H,10-14,16,25H2,1H3;2-9,14-15H,10-13,22H2,1H3;2-6,11H,7-10H2,1H3;2-8H,9-12H2,1H3;1-7H;1-2H
• InChIKey: HJJPUGLHDDTIRU-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 249.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.28
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The IUPAC name of 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (CID 158496732) is 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.

What is the SMILES notation for 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The canonical SMILES for 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is CN1CCN(c2ncc(I)c(-c3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3cccc(CC(=O)CN)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2nccc(-c3ccccc3)n2)CC1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccccc2)n1.

What is the InChIKey of 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The InChIKey is HJJPUGLHDDTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS.C21H23N5S.C15H17IN4.C15H18N4.C10H7ClN2.C4H2Cl2N2/c1-28-10-12-29(13-11-28)24-26-17-22(23(27-24)19-7-3-2-4-8-19)31-21-9-5-6-18(15-21)14-20(30)16-25;1-25-10-12-26(13-11-25)21-23-15-19(27-18-9-5-8-17(22)14-18)20(24-21)16-6-3-2-4-7-16;1-19-7-9-20(10-8-19)15-17-11-13(16)14(18-15)12-5-3-2-4-6-12;1-18-9-11-19(12-10-18)15-16-8-7-14(17-15)13-5-3-2-4-6-13;11-10-12-7-6-9(13-10)8-4-2-1-3-5-8;5-3-1-2-7-4(6)8-3/h2-9,15,17H,10-14,16,25H2,1H3;2-9,14-15H,10-13,22H2,1H3;2-6,11H,7-10H2,1H3;2-8H,9-12H2,1H3;1-7H;1-2H.

What are the key properties of 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline has a molecular weight of 1785.28 g/mol, XLogP of 15.72, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]propan-2-one;2-chloro-4-phenylpyrimidine;2,4-dichloropyrimidine;5-iodo-2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;2-(4-methylpiperazin-1-yl)-4-phenylpyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is sourced from PubChem (CID 158496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).