[(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate

C17H18F3N6O7PS — CID 122589015

About [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate

[(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate (PubChem CID 122589015) has the molecular formula C17H18F3N6O7PS and a molecular weight of 538.40 g/mol. Its IUPAC name is [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate
• PubChem CID: 122589015
• Molecular Formula: C17H18F3N6O7PS
• Molecular Weight: 538.40 g/mol
• Exact Mass: 538.06
• IUPAC Name: [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate
• SMILES: COc1ncnc(OC)c1C(=O)N(COP(=O)(O)O)c1nc(C(F)(F)F)c(-c2cn(C)nc2C)s1
• InChI: InChI=1S/C17H18F3N6O7PS/c1-8-9(5-25(2)24-8)11-12(17(18,19)20)23-16(35-11)26(7-33-34(28,29)30)15(27)10-13(31-3)21-6-22-14(10)32-4/h5-6H,7H2,1-4H3,(H2,28,29,30)
• InChIKey: BOPSOYPCTDFTFP-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 162.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate?

The IUPAC name of [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate (CID 122589015) is [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate.

What is the SMILES notation for [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate?

The canonical SMILES for [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate is COc1ncnc(OC)c1C(=O)N(COP(=O)(O)O)c1nc(C(F)(F)F)c(-c2cn(C)nc2C)s1.

What is the InChIKey of [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate?

The InChIKey is BOPSOYPCTDFTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N6O7PS/c1-8-9(5-25(2)24-8)11-12(17(18,19)20)23-16(35-11)26(7-33-34(28,29)30)15(27)10-13(31-3)21-6-22-14(10)32-4/h5-6H,7H2,1-4H3,(H2,28,29,30).

What are the key properties of [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate?

[(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate has a molecular weight of 538.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4,6-dimethoxypyrimidine-5-carbonyl)-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 122589015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).