1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione

C13H14N6O2 — CID 30049858

IUPAC1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C13H14N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyLJRQNEQGYSQQOU-UHFFFAOYSA-N
MW286.29 g/mol
LogP-0.03
Rot. Bonds3

About 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione

1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione (PubChem CID 30049858) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
PubChem CID30049858
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C13H14N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyLJRQNEQGYSQQOU-UHFFFAOYSA-N
XLogP-0.03
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
CID 61003885
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
CID 79106354
1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
CID 63711378

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione (CID 30049858) is 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCc3ccncc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione?
The InChIKey is LJRQNEQGYSQQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione has a molecular weight of 286.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 30049858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).