3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide

C17H19N5O3 — CID 136951012

IUPAC3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C17H19N5O3/c1-17(2,3)12(25-10-7-5-4-6-8-10)15(24)22-16-20-13-11(14(23)21-16)18-9-19-13/h4-9,12H,1-3H3,(H3,18,19,20,21,22,23,24)
InChIKeyMWFNJXLGDSKQIL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.08
Rot. Bonds4

About 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide

3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide (PubChem CID 136951012) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
PubChem CID136951012
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C17H19N5O3/c1-17(2,3)12(25-10-7-5-4-6-8-10)15(24)22-16-20-13-11(14(23)21-16)18-9-19-13/h4-9,12H,1-3H3,(H3,18,19,20,21,22,23,24)
InChIKeyMWFNJXLGDSKQIL-UHFFFAOYSA-N
XLogP2.08
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 142637441
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
N-(2,6-dimethyl-3-pyridinyl)-3-hydroxy-3-methyl-2-phenoxybutanamide
CID 154783813
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
CID 174593809
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
CID 173320245

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide?
The IUPAC name of 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide (CID 136951012) is 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide?
The canonical SMILES for 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide is CC(C)(C)C(Oc1ccccc1)C(=O)Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide?
The InChIKey is MWFNJXLGDSKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-17(2,3)12(25-10-7-5-4-6-8-10)15(24)22-16-20-13-11(14(23)21-16)18-9-19-13/h4-9,12H,1-3H3,(H3,18,19,20,21,22,23,24).
What are the key properties of 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide?
3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide has a molecular weight of 341.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 136951012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).