2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H29F3N5O4PS — CID 143900180

About 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 143900180) has the molecular formula C24H29F3N5O4PS and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 143900180
• Molecular Formula: C24H29F3N5O4PS
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(P(C)(C)=O)nc(OC)c1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C24H29F3N5O4PS/c1-7-15-12-19(37(5,6)33)30-22(36-4)20(15)31-23-28-13-16(24(25,26)27)21(32-23)29-17-10-8-9-11-18(17)38(34,35)14(2)3/h8-14H,7H2,1-6H3,(H2,28,29,31,32)
• InChIKey: NFLQOOPGNYLHDZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 143900180) is 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCc1cc(P(C)(C)=O)nc(OC)c1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is NFLQOOPGNYLHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N5O4PS/c1-7-15-12-19(37(5,6)33)30-22(36-4)20(15)31-23-28-13-16(24(25,26)27)21(32-23)29-17-10-8-9-11-18(17)38(34,35)14(2)3/h8-14H,7H2,1-6H3,(H2,28,29,31,32).

What are the key properties of 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 571.56 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143900180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).