[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid

C21H29F2N4O6P — CID 66634716

About [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid

[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid (PubChem CID 66634716) has the molecular formula C21H29F2N4O6P and a molecular weight of 502.46 g/mol. Its IUPAC name is [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid
• PubChem CID: 66634716
• Molecular Formula: C21H29F2N4O6P
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.18
• IUPAC Name: [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid
• SMILES: CCOC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCCC(F)(F)P(=O)(O)O)c(OC)c1
• InChI: InChI=1S/C21H29F2N4O6P/c1-4-33-18(28)11-14-6-7-15(17(10-14)32-3)12-16-13(2)26-20(24)27-19(16)25-9-5-8-21(22,23)34(29,30)31/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,29,30,31)(H3,24,25,26,27)
• InChIKey: LASUZTPSLWNFAG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 156.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid?

The IUPAC name of [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid (CID 66634716) is [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid.

What is the SMILES notation for [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid?

The canonical SMILES for [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid is CCOC(=O)Cc1ccc(Cc2c(C)nc(N)nc2NCCCC(F)(F)P(=O)(O)O)c(OC)c1.

What is the InChIKey of [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid?

The InChIKey is LASUZTPSLWNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N4O6P/c1-4-33-18(28)11-14-6-7-15(17(10-14)32-3)12-16-13(2)26-20(24)27-19(16)25-9-5-8-21(22,23)34(29,30)31/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,29,30,31)(H3,24,25,26,27).

What are the key properties of [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid?

[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid has a molecular weight of 502.46 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid is sourced from PubChem (CID 66634716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).