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

C65H67Cl3IN17S — CID 158106957

About 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

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 158106957) has the molecular formula C65H67Cl3IN17S and a molecular weight of 1351.70 g/mol. Its IUPAC name is 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: 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: 158106957
• Molecular Formula: C65H67Cl3IN17S
• Molecular Weight: 1351.70 g/mol
• Exact Mass: 1349.36
• IUPAC Name: 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(N)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2nccc(-c3ccccc3)n2)CC1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccccc2)n1
• InChI: InChI=1S/C21H23N5S.C15H17IN4.C15H18N4.C10H7ClN2.C4H2Cl2N2/c1-25-10-12-26(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/h2-9,14-15H,10-13,22H2,1H3;2-6,11H,7-10H2,1H3;2-8H,9-12H2,1H3;1-7H;1-2H
• InChIKey: FPYKUVNIQIMVFW-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 174.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.70
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 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 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 158106957) is 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 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 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(N)c3)c(-c3ccccc3)n2)CC1.CN1CCN(c2nccc(-c3ccccc3)n2)CC1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccccc2)n1.

What is the InChIKey of 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 FPYKUVNIQIMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S.C15H17IN4.C15H18N4.C10H7ClN2.C4H2Cl2N2/c1-25-10-12-26(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/h2-9,14-15H,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 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?

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 1351.70 g/mol, XLogP of 12.60, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 158106957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).