2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C29H30Cl2N6O2 — CID 23483068

About 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483068) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483068
• Molecular Formula: C29H30Cl2N6O2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-]
• InChI: InChI=1S/C29H30Cl2N6O2/c1-17-9-21(22(13-32)18-5-7-19(30)8-6-18)23(31)10-24(17)35-26-25(37(38)39)27(34-16-33-26)36-15-29(4)12-20(36)11-28(2,3)14-29/h5-10,16,20,22H,11-12,14-15H2,1-4H3,(H,33,34,35)
• InChIKey: CSRSADBTXCBCGR-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 107.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
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-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483068) is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is CSRSADBTXCBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-17-9-21(22(13-32)18-5-7-19(30)8-6-18)23(31)10-24(17)35-26-25(37(38)39)27(34-16-33-26)36-15-29(4)12-20(36)11-28(2,3)14-29/h5-10,16,20,22H,11-12,14-15H2,1-4H3,(H,33,34,35).

What are the key properties of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 565.51 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 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-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).