1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione

C13H20N6O2 — CID 114794596

IUPAC1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCC3CCCN3)nc2n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-5-8-4-3-6-14-8/h8,14H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyBWFDTBCTURQZCD-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.49
Rot. Bonds4

About 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione

1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione (PubChem CID 114794596) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione
PubChem CID114794596
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCC3CCCN3)nc2n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-5-8-4-3-6-14-8/h8,14H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyBWFDTBCTURQZCD-UHFFFAOYSA-N
XLogP-0.49
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
CID 104973146
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
CID 63711378
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-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
1,3-dimethyl-8-[(1-methylcyclopentyl)amino]-7H-purine-2,6-dione
CID 61369080
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
1-ethyl-8-(2-hydroxyethylamino)-3-methyl-7H-purine-2,6-dione
CID 82465250
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione (CID 114794596) is 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCCC3CCCN3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione?
The InChIKey is BWFDTBCTURQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-7-5-8-4-3-6-14-8/h8,14H,3-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione has a molecular weight of 292.34 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 114794596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).