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

C23H22Cl2N6O2 — CID 23483217

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

2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483217) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483217
• Molecular Formula: C23H22Cl2N6O2
• Molecular Weight: 485.38 g/mol
• Exact Mass: 484.12
• IUPAC Name: 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: CCC(C)Nc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H22Cl2N6O2/c1-4-14(3)29-22-21(31(32)33)23(28-12-27-22)30-20-10-19(25)17(9-13(20)2)18(11-26)15-5-7-16(24)8-6-15/h5-10,12,14,18H,4H2,1-3H3,(H2,27,28,29,30)
• InChIKey: QEKUMGUEFIBWJK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.38
LogP ≤ 5	6.61
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-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483217) is 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

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

The canonical SMILES for 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is CCC(C)Nc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1[N+](=O)[O-].

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

The InChIKey is QEKUMGUEFIBWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c1-4-14(3)29-22-21(31(32)33)23(28-12-27-22)30-20-10-19(25)17(9-13(20)2)18(11-26)15-5-7-16(24)8-6-15/h5-10,12,14,18H,4H2,1-3H3,(H2,27,28,29,30).

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

2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 485.38 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).