[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid

C21H20F4N5O5P — CID 67480466

IUPAC[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
SMILESCNC(=O)c1ccc(F)cc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H20F4N5O5P/c1-26-19(31)13-5-4-12(22)8-16(13)28-18-14(21(23,24)25)9-27-20(30-18)29-15-6-3-11(7-17(15)35-2)10-36(32,33)34/h3-9H,10H2,1-2H3,(H,26,31)(H2,32,33,34)(H2,27,28,29,30)
InChIKeyRLFQODWMZLBGCP-UHFFFAOYSA-N
MW529.39 g/mol
LogP4.17
Rot. Bonds8

About [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid

[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid (PubChem CID 67480466) has the molecular formula C21H20F4N5O5P and a molecular weight of 529.39 g/mol. Its IUPAC name is [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
PubChem CID67480466
Molecular FormulaC21H20F4N5O5P
Molecular Weight529.39 g/mol
Exact Mass529.11
IUPAC Name[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
SMILESCNC(=O)c1ccc(F)cc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H20F4N5O5P/c1-26-19(31)13-5-4-12(22)8-16(13)28-18-14(21(23,24)25)9-27-20(30-18)29-15-6-3-11(7-17(15)35-2)10-36(32,33)34/h3-9H,10H2,1-2H3,(H,26,31)(H2,32,33,34)(H2,27,28,29,30)
InChIKeyRLFQODWMZLBGCP-UHFFFAOYSA-N
XLogP4.17
TPSA145.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.39
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid (CID 67480466) is [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid is CNC(=O)c1ccc(F)cc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid?
The InChIKey is RLFQODWMZLBGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N5O5P/c1-26-19(31)13-5-4-12(22)8-16(13)28-18-14(21(23,24)25)9-27-20(30-18)29-15-6-3-11(7-17(15)35-2)10-36(32,33)34/h3-9H,10H2,1-2H3,(H,26,31)(H2,32,33,34)(H2,27,28,29,30).
What are the key properties of [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid?
[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid has a molecular weight of 529.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid is sourced from PubChem (CID 67480466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).