2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide

C15H17N6O3+ — CID 3546120

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide
SMILESCc1cc[nH+]c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H16N6O3/c1-9-4-5-16-10(6-9)18-11(22)7-21-8-17-13-12(21)14(23)20(3)15(24)19(13)2/h4-6,8H,7H2,1-3H3,(H,16,18,22)/p+1
InChIKeyWRROEVNKWTWZGA-UHFFFAOYSA-O
MW329.34 g/mol
LogP-0.81
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide (PubChem CID 3546120) has the molecular formula C15H17N6O3+ and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide
PubChem CID3546120
Molecular FormulaC15H17N6O3+
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide
SMILESCc1cc[nH+]c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H16N6O3/c1-9-4-5-16-10(6-9)18-11(22)7-21-8-17-13-12(21)14(23)20(3)15(24)19(13)2/h4-6,8H,7H2,1-3H3,(H,16,18,22)/p+1
InChIKeyWRROEVNKWTWZGA-UHFFFAOYSA-O
XLogP-0.81
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3677098
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide (CID 3546120) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide is Cc1cc[nH+]c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide?
The InChIKey is WRROEVNKWTWZGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N6O3/c1-9-4-5-16-10(6-9)18-11(22)7-21-8-17-13-12(21)14(23)20(3)15(24)19(13)2/h4-6,8H,7H2,1-3H3,(H,16,18,22)/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide has a molecular weight of 329.34 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylpyridin-1-ium-2-yl)acetamide is sourced from PubChem (CID 3546120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).