2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

C50H61Cl3IN17S — CID 158894776

About 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (PubChem CID 158894776) has the molecular formula C50H61Cl3IN17S and a molecular weight of 1165.49 g/mol. Its IUPAC name is 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.

Molecular Properties

• Compound Name: 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
• PubChem CID: 158894776
• Molecular Formula: C50H61Cl3IN17S
• Molecular Weight: 1165.49 g/mol
• Exact Mass: 1163.31
• IUPAC Name: 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
• SMILES: CN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1.Cc1ccnc(Cl)n1.Cc1ccnc(N2CCN(C)CC2)n1.Cc1nc(N2CCN(C)CC2)ncc1I.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C21H23N5S.C10H15IN4.C10H16N4.C5H5ClN2.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;1-8-9(11)7-12-10(13-8)15-5-3-14(2)4-6-15;1-9-3-4-11-10(12-9)14-7-5-13(2)6-8-14;1-4-2-3-7-5(6)8-4;5-3-1-2-7-4(6)8-3/h2-9,14-15H,10-13,22H2,1H3;7H,3-6H2,1-2H3;3-4H,5-8H2,1-2H3;2-3H,1H3;1-2H
• InChIKey: JERVGXQRMXIPBP-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 174.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.49
LogP ≤ 5	8.53
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-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The IUPAC name of 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (CID 158894776) is 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.

What is the SMILES notation for 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The canonical SMILES for 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is CN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1.Cc1ccnc(Cl)n1.Cc1ccnc(N2CCN(C)CC2)n1.Cc1nc(N2CCN(C)CC2)ncc1I.Clc1ccnc(Cl)n1.

What is the InChIKey of 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

The InChIKey is JERVGXQRMXIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S.C10H15IN4.C10H16N4.C5H5ClN2.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;1-8-9(11)7-12-10(13-8)15-5-3-14(2)4-6-15;1-9-3-4-11-10(12-9)14-7-5-13(2)6-8-14;1-4-2-3-7-5(6)8-4;5-3-1-2-7-4(6)8-3/h2-9,14-15H,10-13,22H2,1H3;7H,3-6H2,1-2H3;3-4H,5-8H2,1-2H3;2-3H,1H3;1-2H.

What are the key properties of 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?

2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline has a molecular weight of 1165.49 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methylpyrimidine;2,4-dichloropyrimidine;5-iodo-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is sourced from PubChem (CID 158894776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).