N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide

C13H21N5O2 — CID 18731490

IUPACN-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
SMILESCCC(C)N1C=NC2C(=O)NC(NC(=O)C(C)C)=NC21
InChIInChI=1S/C13H21N5O2/c1-5-8(4)18-6-14-9-10(18)15-13(17-12(9)20)16-11(19)7(2)3/h6-10H,5H2,1-4H3,(H2,15,16,17,19,20)
InChIKeyVASSBYJELQPUGM-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.08
Rot. Bonds3

About N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide

N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide (PubChem CID 18731490) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
PubChem CID18731490
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
SMILESCCC(C)N1C=NC2C(=O)NC(NC(=O)C(C)C)=NC21
InChIInChI=1S/C13H21N5O2/c1-5-8(4)18-6-14-9-10(18)15-13(17-12(9)20)16-11(19)7(2)3/h6-10H,5H2,1-4H3,(H2,15,16,17,19,20)
InChIKeyVASSBYJELQPUGM-UHFFFAOYSA-N
XLogP0.08
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide?
The IUPAC name of N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide (CID 18731490) is N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide is CCC(C)N1C=NC2C(=O)NC(NC(=O)C(C)C)=NC21.
What is the InChIKey of N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide?
The InChIKey is VASSBYJELQPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-8(4)18-6-14-9-10(18)15-13(17-12(9)20)16-11(19)7(2)3/h6-10H,5H2,1-4H3,(H2,15,16,17,19,20).
What are the key properties of N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide?
N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide has a molecular weight of 279.34 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide is sourced from PubChem (CID 18731490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).