2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide

C17H19N5O3 — CID 4805082

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
SMILESCC(C(=O)N(C)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3/c1-11(15(23)19(2)12-8-6-5-7-9-12)22-10-18-14-13(22)16(24)21(4)17(25)20(14)3/h5-11H,1-4H3
InChIKeyKFDVVGNIGMQHJG-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.66
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide (PubChem CID 4805082) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
PubChem CID4805082
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
SMILESCC(C(=O)N(C)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3/c1-11(15(23)19(2)12-8-6-5-7-9-12)22-10-18-14-13(22)16(24)21(4)17(25)20(14)3/h5-11H,1-4H3
InChIKeyKFDVVGNIGMQHJG-UHFFFAOYSA-N
XLogP0.66
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
(2R)-N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 41173318
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
CID 4805058
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)propanamide
CID 86763606
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide (CID 4805082) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide is CC(C(=O)N(C)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide?
The InChIKey is KFDVVGNIGMQHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11(15(23)19(2)12-8-6-5-7-9-12)22-10-18-14-13(22)16(24)21(4)17(25)20(14)3/h5-11H,1-4H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide has a molecular weight of 341.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 4805082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).