6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one

C13H21N5O — CID 20750406

IUPAC6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one
SMILESCN(C)CCn1cnc2c(C(C)(C)C)[nH]c(=O)nc21
InChIInChI=1S/C13H21N5O/c1-13(2,3)10-9-11(16-12(19)15-10)18(8-14-9)7-6-17(4)5/h8H,6-7H2,1-5H3,(H,15,16,19)
InChIKeyLRAQYZZXBZFEBA-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.98
Rot. Bonds3

About 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one

6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one (PubChem CID 20750406) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one.

Molecular Properties

Compound Name6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one
PubChem CID20750406
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one
SMILESCN(C)CCn1cnc2c(C(C)(C)C)[nH]c(=O)nc21
InChIInChI=1S/C13H21N5O/c1-13(2,3)10-9-11(16-12(19)15-10)18(8-14-9)7-6-17(4)5/h8H,6-7H2,1-5H3,(H,15,16,19)
InChIKeyLRAQYZZXBZFEBA-UHFFFAOYSA-N
XLogP0.98
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one?
The IUPAC name of 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one (CID 20750406) is 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one.
What is the SMILES notation for 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one?
The canonical SMILES for 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one is CN(C)CCn1cnc2c(C(C)(C)C)[nH]c(=O)nc21.
What is the InChIKey of 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one?
The InChIKey is LRAQYZZXBZFEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2,3)10-9-11(16-12(19)15-10)18(8-14-9)7-6-17(4)5/h8H,6-7H2,1-5H3,(H,15,16,19).
What are the key properties of 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one?
6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[2-(dimethylamino)ethyl]-1H-purin-2-one is sourced from PubChem (CID 20750406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).