2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide

C18H21N5O3 — CID 17407973

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C18H21N5O3/c1-12-5-7-13(8-6-12)9-20(2)14(24)10-23-17(25)15-16(19-11-21(15)3)22(4)18(23)26/h5-8,11H,9-10H2,1-4H3
InChIKeyWZVKOHORFWPMMG-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.40
Rot. Bonds4

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 17407973) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID17407973
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C18H21N5O3/c1-12-5-7-13(8-6-12)9-20(2)14(24)10-23-17(25)15-16(19-11-21(15)3)22(4)18(23)26/h5-8,11H,9-10H2,1-4H3
InChIKeyWZVKOHORFWPMMG-UHFFFAOYSA-N
XLogP0.40
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 55360436
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2,5-dimethylphenyl)-N-ethylacetamide
CID 55592365
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979636
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 55898087
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 40820780
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550050
2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55327722
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 17407973) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WZVKOHORFWPMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-5-7-13(8-6-12)9-20(2)14(24)10-23-17(25)15-16(19-11-21(15)3)22(4)18(23)26/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 17407973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).