1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C21H18N3O3+ — CID 78578247

IUPAC1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H17N3O3/c1-27-17-10-6-5-9-15(17)16-11-12-22-19-18(16)20(25)23-21(26)24(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25,26)/p+1
InChIKeyQDRSXLXEPRUVBB-UHFFFAOYSA-O
MW360.39 g/mol
LogP2.23
Rot. Bonds4

About 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 78578247) has the molecular formula C21H18N3O3+ and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID78578247
Molecular FormulaC21H18N3O3+
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H17N3O3/c1-27-17-10-6-5-9-15(17)16-11-12-22-19-18(16)20(25)23-21(26)24(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25,26)/p+1
InChIKeyQDRSXLXEPRUVBB-UHFFFAOYSA-O
XLogP2.23
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578035
1-benzyl-5-phenylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578254
5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578027
2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one
CID 141453904
9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 126469107
1-benzyl-3-(2-methoxyphenyl)-1,8-naphthyridin-2-one
CID 139602460
1-benzyl-6-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 110171948
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
3-[(4-chlorophenyl)methyl]-4-methoxy-1H-benzimidazol-2-one
CID 117209103
5-(furan-2-yl)-1-methylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578190

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 78578247) is 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is COc1ccccc1-c1cc[nH+]c2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is QDRSXLXEPRUVBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O3/c1-27-17-10-6-5-9-15(17)16-11-12-22-19-18(16)20(25)23-21(26)24(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25,26)/p+1.
What are the key properties of 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 360.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 78578247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).