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

C19H19ClN5O5S+ — CID 90399250

IUPACmethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](O)c1
InChIInChI=1S/C19H18ClN5O5S/c1-30-18(26)13-5-8-17(25(27)11-13)22-16-9-15(23-19(24-16)31(2,28)29)21-10-12-3-6-14(20)7-4-12/h3-9,11,27H,10H2,1-2H3,(H,21,23,24)/p+1
InChIKeyWOOICLWPIIQEBW-UHFFFAOYSA-O
MW464.91 g/mol
LogP2.20
Rot. Bonds7

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

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate (PubChem CID 90399250) has the molecular formula C19H19ClN5O5S+ and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
PubChem CID90399250
Molecular FormulaC19H19ClN5O5S+
Molecular Weight464.91 g/mol
Exact Mass464.08
IUPAC Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](O)c1
InChIInChI=1S/C19H18ClN5O5S/c1-30-18(26)13-5-8-17(25(27)11-13)22-16-9-15(23-19(24-16)31(2,28)29)21-10-12-3-6-14(20)7-4-12/h3-9,11,27H,10H2,1-2H3,(H,21,23,24)/p+1
InChIKeyWOOICLWPIIQEBW-UHFFFAOYSA-O
XLogP2.20
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate (CID 90399250) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](O)c1.
What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
The InChIKey is WOOICLWPIIQEBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN5O5S/c1-30-18(26)13-5-8-17(25(27)11-13)22-16-9-15(23-19(24-16)31(2,28)29)21-10-12-3-6-14(20)7-4-12/h3-9,11,27H,10H2,1-2H3,(H,21,23,24)/p+1.
What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate?
methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-hydroxypyridin-1-ium-3-carboxylate is sourced from PubChem (CID 90399250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).