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

C20H21ClN5O4S+ — CID 130311550

IUPACmethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](C)c1
InChIInChI=1S/C20H20ClN5O4S/c1-26-12-14(19(27)30-2)6-9-18(26)23-17-10-16(24-20(25-17)31(3,28)29)22-11-13-4-7-15(21)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,24,25)/p+1
InChIKeyRBQLCUWPFNBMCZ-UHFFFAOYSA-O
MW462.94 g/mol
LogP2.50
Rot. Bonds7

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

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate (PubChem CID 130311550) has the molecular formula C20H21ClN5O4S+ and a molecular weight of 462.94 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate
PubChem CID130311550
Molecular FormulaC20H21ClN5O4S+
Molecular Weight462.94 g/mol
Exact Mass462.10
IUPAC Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](C)c1
InChIInChI=1S/C20H20ClN5O4S/c1-26-12-14(19(27)30-2)6-9-18(26)23-17-10-16(24-20(25-17)31(3,28)29)22-11-13-4-7-15(21)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,24,25)/p+1
InChIKeyRBQLCUWPFNBMCZ-UHFFFAOYSA-O
XLogP2.50
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate (CID 130311550) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)[n+](C)c1.
What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is RBQLCUWPFNBMCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN5O4S/c1-26-12-14(19(27)30-2)6-9-18(26)23-17-10-16(24-20(25-17)31(3,28)29)22-11-13-4-7-15(21)8-5-13/h4-10,12H,11H2,1-3H3,(H,22,24,25)/p+1.
What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate?
methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]-1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 130311550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).