2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

C16H20F3N5O4 — CID 90554799

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(CC(F)(F)F)C2CCOCC2)n(C)c1=O
InChIInChI=1S/C16H20F3N5O4/c1-21-13-12(14(26)22(2)15(21)27)23(9-20-13)7-11(25)24(8-16(17,18)19)10-3-5-28-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyZCBOXOWRCCTOIN-UHFFFAOYSA-N
MW403.36 g/mol
LogP0.00
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90554799) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90554799
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(CC(F)(F)F)C2CCOCC2)n(C)c1=O
InChIInChI=1S/C16H20F3N5O4/c1-21-13-12(14(26)22(2)15(21)27)23(9-20-13)7-11(25)24(8-16(17,18)19)10-3-5-28-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyZCBOXOWRCCTOIN-UHFFFAOYSA-N
XLogP0.00
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide
CID 69080558
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083335
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 90554799) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)N(CC(F)(F)F)C2CCOCC2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZCBOXOWRCCTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O4/c1-21-13-12(14(26)22(2)15(21)27)23(9-20-13)7-11(25)24(8-16(17,18)19)10-3-5-28-6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 403.36 g/mol, XLogP of 0.00, 4 rotatable bonds, 0 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-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90554799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).