1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione

C12H17N5O2 — CID 4611195

IUPAC1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCCC2)n(C)c1=O
InChIInChI=1S/C12H17N5O2/c1-14-10-9(11(18)15(2)12(14)19)17(7-13-10)8-16-5-3-4-6-16/h7H,3-6,8H2,1-2H3
InChIKeyOVEDMCYZXLAOHO-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.51
Rot. Bonds2

About 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione (PubChem CID 4611195) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione
PubChem CID4611195
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCCC2)n(C)c1=O
InChIInChI=1S/C12H17N5O2/c1-14-10-9(11(18)15(2)12(14)19)17(7-13-10)8-16-5-3-4-6-16/h7H,3-6,8H2,1-2H3
InChIKeyOVEDMCYZXLAOHO-UHFFFAOYSA-N
XLogP-0.51
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Paraxanthine
CID 4687
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Enprofylline
CID 1676
Propentofylline
CID 4938
Doxofylline
CID 50942
Etofylline
CID 1892

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione (CID 4611195) is 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(ncn2CN2CCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione?
The InChIKey is OVEDMCYZXLAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-14-10-9(11(18)15(2)12(14)19)17(7-13-10)8-16-5-3-4-6-16/h7H,3-6,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(pyrrolidin-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 4611195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).