5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C24H26ClN6O4P — CID 118147719

About 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 118147719) has the molecular formula C24H26ClN6O4P and a molecular weight of 528.94 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 118147719
• Molecular Formula: C24H26ClN6O4P
• Molecular Weight: 528.94 g/mol
• Exact Mass: 528.14
• IUPAC Name: 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(C#CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C24H26ClN6O4P/c1-30(2)12-8-9-16-13-21(35-3)19(14-20(16)31(32)33)28-24-26-15-17(25)23(29-24)27-18-10-6-7-11-22(18)36(4,5)34/h6-7,10-11,13-15H,12H2,1-5H3,(H2,26,27,28,29)
• InChIKey: SRRNOMWMKSWFKF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 118147719) is 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is COc1cc(C#CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is SRRNOMWMKSWFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN6O4P/c1-30(2)12-8-9-16-13-21(35-3)19(14-20(16)31(32)33)28-24-26-15-17(25)23(29-24)27-18-10-6-7-11-22(18)36(4,5)34/h6-7,10-11,13-15H,12H2,1-5H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 528.94 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).