methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate

C20H18ClF3N5O4+ — CID 90399249

IUPACmethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)[n+](O)c1
InChIInChI=1S/C20H17ClF3N5O4/c1-32-18(30)13-4-7-17(29(31)10-13)26-16-8-15(25-9-12-2-5-14(21)6-3-12)27-19(28-16)33-11-20(22,23)24/h2-8,10,31H,9,11H2,1H3,(H,25,27,28)/p+1
InChIKeyIGRPOXSJPZJHOQ-UHFFFAOYSA-O
MW484.84 g/mol
LogP3.74
Rot. Bonds8

About methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate (PubChem CID 90399249) has the molecular formula C20H18ClF3N5O4+ and a molecular weight of 484.84 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
PubChem CID90399249
Molecular FormulaC20H18ClF3N5O4+
Molecular Weight484.84 g/mol
Exact Mass484.10
IUPAC Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)[n+](O)c1
InChIInChI=1S/C20H17ClF3N5O4/c1-32-18(30)13-4-7-17(29(31)10-13)26-16-8-15(25-9-12-2-5-14(21)6-3-12)27-19(28-16)33-11-20(22,23)24/h2-8,10,31H,9,11H2,1H3,(H,25,27,28)/p+1
InChIKeyIGRPOXSJPZJHOQ-UHFFFAOYSA-O
XLogP3.74
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.84
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate (CID 90399249) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)[n+](O)c1.
What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The InChIKey is IGRPOXSJPZJHOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClF3N5O4/c1-32-18(30)13-4-7-17(29(31)10-13)26-16-8-15(25-9-12-2-5-14(21)6-3-12)27-19(28-16)33-11-20(22,23)24/h2-8,10,31H,9,11H2,1H3,(H,25,27,28)/p+1.
What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate has a molecular weight of 484.84 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate is sourced from PubChem (CID 90399249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).