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

C17H18FN5O3 — CID 16535012

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18FN5O3/c1-20(8-11-4-6-12(18)7-5-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3
InChIKeyQGUZTALTASXWRA-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.23
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 16535012) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID16535012
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18FN5O3/c1-20(8-11-4-6-12(18)7-5-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3
InChIKeyQGUZTALTASXWRA-UHFFFAOYSA-N
XLogP0.23
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 26893063
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-fluorophenyl)butanamide
CID 51198655
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 17407973
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide
CID 162666114
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 16535012) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is QGUZTALTASXWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-20(8-11-4-6-12(18)7-5-11)13(24)9-23-10-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 359.36 g/mol, XLogP of 0.23, 4 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-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 16535012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).