2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C27H22Cl2N6O2 — CID 23483102

About 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483102) has the molecular formula C27H22Cl2N6O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483102
• Molecular Formula: C27H22Cl2N6O2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NC(C)c2ccccc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C27H22Cl2N6O2/c1-16-12-21(22(14-30)19-8-10-20(28)11-9-19)23(29)13-24(16)34-27-25(35(36)37)26(31-15-32-27)33-17(2)18-6-4-3-5-7-18/h3-13,15,17,22H,1-2H3,(H2,31,32,33,34)
• InChIKey: BKDZPMFZVOTHNT-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483102) is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NC(C)c2ccccc2)c1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is BKDZPMFZVOTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2/c1-16-12-21(22(14-30)19-8-10-20(28)11-9-19)23(29)13-24(16)34-27-25(35(36)37)26(31-15-32-27)33-17(2)18-6-4-3-5-7-18/h3-13,15,17,22H,1-2H3,(H2,31,32,33,34).

What are the key properties of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 533.42 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).