7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione

C15H18N6O2 — CID 663453

IUPAC7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
SMILESCCn1c(NCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H18N6O2/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)17-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyDWLUQZHZDLIOEP-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.46
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione

7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione (PubChem CID 663453) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
PubChem CID663453
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
SMILESCCn1c(NCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H18N6O2/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)17-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyDWLUQZHZDLIOEP-UHFFFAOYSA-N
XLogP0.46
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 3710751
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)purine-7-carboxamide
CID 134517917
1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 650756
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
methylcyclopentane;1,3,8-trimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 143302278

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione (CID 663453) is 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione is CCn1c(NCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The InChIKey is DWLUQZHZDLIOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)17-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 663453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).