5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

C24H25ClF3N4OP — CID 166872279

About 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872279) has the molecular formula C24H25ClF3N4OP and a molecular weight of 508.91 g/mol. Its IUPAC name is 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 166872279
• Molecular Formula: C24H25ClF3N4OP
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.14
• IUPAC Name: 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• SMILES: CP(C)c1cc(OC(F)(F)F)ccc1Nc1nc(Nc2ccc3c(c2)CCCCC3)ncc1Cl
• InChI: InChI=1S/C24H25ClF3N4OP/c1-34(2)21-13-18(33-24(26,27)28)10-11-20(21)31-22-19(25)14-29-23(32-22)30-17-9-8-15-6-4-3-5-7-16(15)12-17/h8-14H,3-7H2,1-2H3,(H2,29,30,31,32)
• InChIKey: FVXZXSORZIMKLI-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872279) is 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is CP(C)c1cc(OC(F)(F)F)ccc1Nc1nc(Nc2ccc3c(c2)CCCCC3)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The InChIKey is FVXZXSORZIMKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N4OP/c1-34(2)21-13-18(33-24(26,27)28)10-11-20(21)31-22-19(25)14-29-23(32-22)30-17-9-8-15-6-4-3-5-7-16(15)12-17/h8-14H,3-7H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 508.91 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).