2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide

C17H19N5O3S — CID 51140042

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3S/c1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2/h5-10H,1-4H3,(H,19,23)
InChIKeyOJUPTJJPLZMVAV-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.36
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 51140042) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
PubChem CID51140042
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H19N5O3S/c1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2/h5-10H,1-4H3,(H,19,23)
InChIKeyOJUPTJJPLZMVAV-UHFFFAOYSA-N
XLogP1.36
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237381
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)propanamide
CID 40661315
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
CID 16534950
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2R)-N-(2-bromo-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 25334499
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
CID 4805058
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)propanamide
CID 86763606
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide (CID 51140042) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is OJUPTJJPLZMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10(15(23)19-11-7-5-6-8-12(11)26-4)22-9-18-14-13(22)16(24)21(3)17(25)20(14)2/h5-10H,1-4H3,(H,19,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 373.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 51140042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).