(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate

C14H13N5O4 — CID 23455310

IUPAC(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2ccccn2)n(C)c1=O
InChIInChI=1S/C14H13N5O4/c1-17-11-10(12(20)18(2)14(17)22)19(7-16-11)8-23-13(21)9-5-3-4-6-15-9/h3-7H,8H2,1-2H3
InChIKeySCGVWXOXUSQLHI-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.36
Rot. Bonds3

About (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate

(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate (PubChem CID 23455310) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate
PubChem CID23455310
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2ccccn2)n(C)c1=O
InChIInChI=1S/C14H13N5O4/c1-17-11-10(12(20)18(2)14(17)22)19(7-16-11)8-23-13(21)9-5-3-4-6-15-9/h3-7H,8H2,1-2H3
InChIKeySCGVWXOXUSQLHI-UHFFFAOYSA-N
XLogP-0.36
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
CID 23455270
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate (CID 23455310) is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate is Cn1c(=O)c2c(ncn2COC(=O)c2ccccn2)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate?
The InChIKey is SCGVWXOXUSQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-17-11-10(12(20)18(2)14(17)22)19(7-16-11)8-23-13(21)9-5-3-4-6-15-9/h3-7H,8H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate?
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate is sourced from PubChem (CID 23455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).