2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C25H16Cl3FN6O2 — CID 23483189

About 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483189) has the molecular formula C25H16Cl3FN6O2 and a molecular weight of 557.80 g/mol. Its IUPAC name is 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483189
• Molecular Formula: C25H16Cl3FN6O2
• Molecular Weight: 557.80 g/mol
• Exact Mass: 556.04
• IUPAC Name: 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H16Cl3FN6O2/c1-13-8-17(18(11-30)14-2-4-15(26)5-3-14)19(27)10-22(13)34-25-23(35(36)37)24(31-12-32-25)33-16-6-7-21(29)20(28)9-16/h2-10,12,18H,1H3,(H2,31,32,33,34)
• InChIKey: OJPFJCICRRIHHV-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	7.94
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-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483189) is 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is OJPFJCICRRIHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3FN6O2/c1-13-8-17(18(11-30)14-2-4-15(26)5-3-14)19(27)10-22(13)34-25-23(35(36)37)24(31-12-32-25)33-16-6-7-21(29)20(28)9-16/h2-10,12,18H,1H3,(H2,31,32,33,34).

What are the key properties of 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 557.80 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).