1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide

C13H12N6O3 — CID 110491925

IUPAC1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide
SMILESCn1c(=O)c2ncn(C(=O)Nc3ccccn3)c2n(C)c1=O
InChIInChI=1S/C13H12N6O3/c1-17-10-9(11(20)18(2)13(17)22)15-7-19(10)12(21)16-8-5-3-4-6-14-8/h3-7H,1-2H3,(H,14,16,21)
InChIKeyJCVAAYFFGKSSHI-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.09
Rot. Bonds1

About 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide

1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide (PubChem CID 110491925) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide
PubChem CID110491925
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide
SMILESCn1c(=O)c2ncn(C(=O)Nc3ccccn3)c2n(C)c1=O
InChIInChI=1S/C13H12N6O3/c1-17-10-9(11(20)18(2)13(17)22)15-7-19(10)12(21)16-8-5-3-4-6-14-8/h3-7H,1-2H3,(H,14,16,21)
InChIKeyJCVAAYFFGKSSHI-UHFFFAOYSA-N
XLogP-0.09
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Etc-159
CID 86280523
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
8-(3-Pyridyl)theophylline
CID 100380
8-(4-Pyridyl)theophylline
CID 121006
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
Imidazo[1,2-a]pyridine-2-carbohydrazide
CID 3628165
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
CID 135445239
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-[4-(1-piperidyl)-1-piperidyl]butyl]-1H-purin-6-one
CID 135476603

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide (CID 110491925) is 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide is Cn1c(=O)c2ncn(C(=O)Nc3ccccn3)c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide?
The InChIKey is JCVAAYFFGKSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-17-10-9(11(20)18(2)13(17)22)15-7-19(10)12(21)16-8-5-3-4-6-14-8/h3-7H,1-2H3,(H,14,16,21).
What are the key properties of 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide?
1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide has a molecular weight of 300.28 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide is sourced from PubChem (CID 110491925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).