1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

C52H48Cl2F3N10O5+ — CID 163989026

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCC1=C=[N+]=C(c2ccnc(C(C)(C)C)n2)C=C1n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c(F)c1
InChIInChI=1S/C26H23ClF2N5O2.C26H25ClFN5O3/c1-14-11-31-19(18-6-7-30-25(33-18)26(3,4)5)10-21(14)34-15(2)8-22(23(27)24(34)35)36-13-20-17(29)9-16(28)12-32-20;1-14-8-17(28)20(30-11-14)13-36-22-9-16(3)33(24(34)23(22)27)21-10-19(31-12-15(21)2)18-6-7-29-25(32-18)26(4,5)35/h6-10,12H,13H2,1-5H3;6-12,35H,13H2,1-5H3/q+1;
InChIKeySUFCDXOVRLYFJY-UHFFFAOYSA-N
MW1020.92 g/mol
LogP8.79
Rot. Bonds11

About 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 163989026) has the molecular formula C52H48Cl2F3N10O5+ and a molecular weight of 1020.92 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID163989026
Molecular FormulaC52H48Cl2F3N10O5+
Molecular Weight1020.92 g/mol
Exact Mass1019.31
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCC1=C=[N+]=C(c2ccnc(C(C)(C)C)n2)C=C1n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c(F)c1
InChIInChI=1S/C26H23ClF2N5O2.C26H25ClFN5O3/c1-14-11-31-19(18-6-7-30-25(33-18)26(3,4)5)10-21(14)34-15(2)8-22(23(27)24(34)35)36-13-20-17(29)9-16(28)12-32-20;1-14-8-17(28)20(30-11-14)13-36-22-9-16(3)33(24(34)23(22)27)21-10-19(31-12-15(21)2)18-6-7-29-25(32-18)26(4,5)35/h6-10,12H,13H2,1-5H3;6-12,35H,13H2,1-5H3/q+1;
InChIKeySUFCDXOVRLYFJY-UHFFFAOYSA-N
XLogP8.79
TPSA187.02 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.92
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one with MolForge

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Related Compounds

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US11680056, Example 5A
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 163989026) is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is CC1=C=[N+]=C(c2ccnc(C(C)(C)C)n2)C=C1n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c(F)c1.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is SUFCDXOVRLYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N5O2.C26H25ClFN5O3/c1-14-11-31-19(18-6-7-30-25(33-18)26(3,4)5)10-21(14)34-15(2)8-22(23(27)24(34)35)36-13-20-17(29)9-16(28)12-32-20;1-14-8-17(28)20(30-11-14)13-36-22-9-16(3)33(24(34)23(22)27)21-10-19(31-12-15(21)2)18-6-7-29-25(32-18)26(4,5)35/h6-10,12H,13H2,1-5H3;6-12,35H,13H2,1-5H3/q+1;.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 1020.92 g/mol, XLogP of 8.79, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methylpyridin-1-ium-4-yl]-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;3-chloro-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 163989026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).