1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione

C13H20N6O2 — CID 104973146

IUPAC1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC[C@H]3CCCN3)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)/t8-/m1/s1
InChIKeyBWFDTBCTURQZCD-MRVPVSSYSA-N
MW292.34 g/mol
LogP-0.49
Rot. Bonds4

About 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione

1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione (PubChem CID 104973146) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
PubChem CID104973146
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC[C@H]3CCCN3)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)/t8-/m1/s1
InChIKeyBWFDTBCTURQZCD-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione (CID 104973146) is 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCC[C@H]3CCCN3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione?
The InChIKey is BWFDTBCTURQZCD-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of 1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione?
1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-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-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione is sourced from PubChem (CID 104973146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).