N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide

C20H19N6O3+ — CID 2306822

IUPACN-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide
SMILESCn1c(=O)c2[nH]c(-[n+]3cccc(C(=O)NCc4ccccc4)c3)nc2n(C)c1=O
InChIInChI=1S/C20H18N6O3/c1-24-16-15(18(28)25(2)20(24)29)22-19(23-16)26-10-6-9-14(12-26)17(27)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H-,21,22,23,27,28)/p+1
InChIKeyJQOLLPZZPYUQRE-UHFFFAOYSA-O
MW391.41 g/mol
LogP0.17
Rot. Bonds4

About N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide

N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide (PubChem CID 2306822) has the molecular formula C20H19N6O3+ and a molecular weight of 391.41 g/mol. Its IUPAC name is N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide
PubChem CID2306822
Molecular FormulaC20H19N6O3+
Molecular Weight391.41 g/mol
Exact Mass391.15
IUPAC NameN-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide
SMILESCn1c(=O)c2[nH]c(-[n+]3cccc(C(=O)NCc4ccccc4)c3)nc2n(C)c1=O
InChIInChI=1S/C20H18N6O3/c1-24-16-15(18(28)25(2)20(24)29)22-19(23-16)26-10-6-9-14(12-26)17(27)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H-,21,22,23,27,28)/p+1
InChIKeyJQOLLPZZPYUQRE-UHFFFAOYSA-O
XLogP0.17
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
(3R)-N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-3-carboxamide
CID 41032215
7-amino-N-benzyl-1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 23476483
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-benzyl-3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carboxamide
CID 14444896
N-benzyl-1,3-dimethyl-2,4,7-trioxo-8H-pyrido[3,2-d]pyrimidine-6-carboxamide
CID 101349667
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91947900
ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
CID 90404078
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754
N-benzyl-1,2-dimethyl-6-oxopyridine-4-carboxamide
CID 20668750

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide?
The IUPAC name of N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide (CID 2306822) is N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide is Cn1c(=O)c2[nH]c(-[n+]3cccc(C(=O)NCc4ccccc4)c3)nc2n(C)c1=O.
What is the InChIKey of N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide?
The InChIKey is JQOLLPZZPYUQRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N6O3/c1-24-16-15(18(28)25(2)20(24)29)22-19(23-16)26-10-6-9-14(12-26)17(27)21-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H-,21,22,23,27,28)/p+1.
What are the key properties of N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide?
N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 2306822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).