methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C20H19F3N5O7P — CID 89457120

IUPACmethyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(=O)(O)O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H19F3N5O7P/c1-33-18(29)13-4-7-15(25-10-13)26-17-8-16(27-19(28-17)34-11-20(21,22)23)24-9-12-2-5-14(6-3-12)35-36(30,31)32/h2-8,10H,9,11H2,1H3,(H2,30,31,32)(H2,24,25,26,27,28)
InChIKeyWBMTZQDAAYDMFP-UHFFFAOYSA-N
MW529.37 g/mol
LogP3.43
Rot. Bonds10

About methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 89457120) has the molecular formula C20H19F3N5O7P and a molecular weight of 529.37 g/mol. Its IUPAC name is methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID89457120
Molecular FormulaC20H19F3N5O7P
Molecular Weight529.37 g/mol
Exact Mass529.10
IUPAC Namemethyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(OP(=O)(O)O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H19F3N5O7P/c1-33-18(29)13-4-7-15(25-10-13)26-17-8-16(27-19(28-17)34-11-20(21,22)23)24-9-12-2-5-14(6-3-12)35-36(30,31)32/h2-8,10H,9,11H2,1H3,(H2,30,31,32)(H2,24,25,26,27,28)
InChIKeyWBMTZQDAAYDMFP-UHFFFAOYSA-N
XLogP3.43
TPSA165.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.37
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 89457120) is methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(OP(=O)(O)O)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is WBMTZQDAAYDMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N5O7P/c1-33-18(29)13-4-7-15(25-10-13)26-17-8-16(27-19(28-17)34-11-20(21,22)23)24-9-12-2-5-14(6-3-12)35-36(30,31)32/h2-8,10H,9,11H2,1H3,(H2,30,31,32)(H2,24,25,26,27,28).
What are the key properties of methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 529.37 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-phosphonooxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 89457120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).