6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride

C12H21ClN6O — CID 18700286

IUPAC6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride
SMILESCCNC1(N)NC(=O)N(CC)c2nc(C3CC3)[nH]c21.Cl
InChIInChI=1S/C12H20N6O.ClH/c1-3-14-12(13)8-10(18(4-2)11(19)17-12)16-9(15-8)7-5-6-7;/h7,14H,3-6,13H2,1-2H3,(H,15,16)(H,17,19);1H
InChIKeyBNLBRWCJHUTWHT-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.94
Rot. Bonds4

About 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride

6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride (PubChem CID 18700286) has the molecular formula C12H21ClN6O and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride.

Molecular Properties

Compound Name6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride
PubChem CID18700286
Molecular FormulaC12H21ClN6O
Molecular Weight300.79 g/mol
Exact Mass300.15
IUPAC Name6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride
SMILESCCNC1(N)NC(=O)N(CC)c2nc(C3CC3)[nH]c21.Cl
InChIInChI=1S/C12H20N6O.ClH/c1-3-14-12(13)8-10(18(4-2)11(19)17-12)16-9(15-8)7-5-6-7;/h7,14H,3-6,13H2,1-2H3,(H,15,16)(H,17,19);1H
InChIKeyBNLBRWCJHUTWHT-UHFFFAOYSA-N
XLogP0.94
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride?
The IUPAC name of 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride (CID 18700286) is 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride.
What is the SMILES notation for 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride?
The canonical SMILES for 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride is CCNC1(N)NC(=O)N(CC)c2nc(C3CC3)[nH]c21.Cl.
What is the InChIKey of 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride?
The InChIKey is BNLBRWCJHUTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O.ClH/c1-3-14-12(13)8-10(18(4-2)11(19)17-12)16-9(15-8)7-5-6-7;/h7,14H,3-6,13H2,1-2H3,(H,15,16)(H,17,19);1H.
What are the key properties of 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride?
6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-cyclopropyl-3-ethyl-6-(ethylamino)-1,7-dihydropurin-2-one;hydrochloride is sourced from PubChem (CID 18700286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).