8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one

C12H17N5O — CID 12050169

IUPAC8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one
SMILESCCNc1nc(=O)n(CC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C12H17N5O/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18)
InChIKeyHRYQSUAOMGZERK-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.45
Rot. Bonds4

About 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one

8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one (PubChem CID 12050169) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one.

Molecular Properties

Compound Name8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one
PubChem CID12050169
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one
SMILESCCNc1nc(=O)n(CC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C12H17N5O/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18)
InChIKeyHRYQSUAOMGZERK-UHFFFAOYSA-N
XLogP1.45
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one?
The IUPAC name of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one (CID 12050169) is 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one.
What is the SMILES notation for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one?
The canonical SMILES for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one is CCNc1nc(=O)n(CC)c2nc(C3CC3)[nH]c12.
What is the InChIKey of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one?
The InChIKey is HRYQSUAOMGZERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18).
What are the key properties of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one?
8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purin-2-one is sourced from PubChem (CID 12050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).