2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol

C24H25Cl2FN6O2 — CID 91317255

About 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol

2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol (PubChem CID 91317255) has the molecular formula C24H25Cl2FN6O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol
• PubChem CID: 91317255
• Molecular Formula: C24H25Cl2FN6O2
• Molecular Weight: 519.41 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol
• SMILES: Cc1cccc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCN(CCO)CC3)n2)c1
• InChI: InChI=1S/C24H25Cl2FN6O2/c1-15-3-2-4-18(25)21(15)16-11-17(22(35)19(26)12-16)13-29-31-24-28-14-20(27)23(30-24)33-7-5-32(6-8-33)9-10-34/h2-4,11-12,14,34-35H,5-10,13H2,1H3/b31-29+
• InChIKey: YHURLZXTTJFVMT-OWWNRXNESA-N
• XLogP: 5.00
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?

The IUPAC name of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol (CID 91317255) is 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol.

What is the SMILES notation for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?

The canonical SMILES for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol is Cc1cccc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCN(CCO)CC3)n2)c1.

What is the InChIKey of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?

The InChIKey is YHURLZXTTJFVMT-OWWNRXNESA-N. The full InChI is InChI=1S/C24H25Cl2FN6O2/c1-15-3-2-4-18(25)21(15)16-11-17(22(35)19(26)12-16)13-29-31-24-28-14-20(27)23(30-24)33-7-5-32(6-8-33)9-10-34/h2-4,11-12,14,34-35H,5-10,13H2,1H3/b31-29+.

What are the key properties of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?

2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol has a molecular weight of 519.41 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol is sourced from PubChem (CID 91317255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).