3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione

C15H23N5O2 — CID 82466380

IUPAC3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
SMILESCCC(C)n1c(=O)n(CC2CCCN2)c(=O)c2c1ncn2C
InChIInChI=1S/C15H23N5O2/c1-4-10(2)20-13-12(18(3)9-17-13)14(21)19(15(20)22)8-11-6-5-7-16-11/h9-11,16H,4-8H2,1-3H3
InChIKeyCVIBWBHVRIVQBX-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.62
Rot. Bonds4

About 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione

3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione (PubChem CID 82466380) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
PubChem CID82466380
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
SMILESCCC(C)n1c(=O)n(CC2CCCN2)c(=O)c2c1ncn2C
InChIInChI=1S/C15H23N5O2/c1-4-10(2)20-13-12(18(3)9-17-13)14(21)19(15(20)22)8-11-6-5-7-16-11/h9-11,16H,4-8H2,1-3H3
InChIKeyCVIBWBHVRIVQBX-UHFFFAOYSA-N
XLogP0.62
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-3-propyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466277
3-butan-2-yl-7-methyl-1-piperidin-4-ylpurine-2,6-dione
CID 82466382
7-ethyl-3,8-dimethyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466474
1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 171108970
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-ethyl-7-methyl-3-propan-2-yl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464563
1-(2-aminoethyl)-3-butan-2-yl-8-cyclopropyl-7-methylpurine-2,6-dione
CID 82466396
1,8-dimethyl-3-(piperidin-2-ylmethyl)quinazoline-2,4-dione
CID 117263187
3-(2-methoxyethyl)-7-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82465645
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione (CID 82466380) is 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione is CCC(C)n1c(=O)n(CC2CCCN2)c(=O)c2c1ncn2C.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione?
The InChIKey is CVIBWBHVRIVQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-10(2)20-13-12(18(3)9-17-13)14(21)19(15(20)22)8-11-6-5-7-16-11/h9-11,16H,4-8H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione?
3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 82466380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).