2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide

C16H18F3N7O4 — CID 167998866

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCn2nc(C(F)(F)F)ccc2=O)N(C)C1=O
InChIInChI=1S/C16H18F3N7O4/c1-23-13-12(14(29)24(2)15(23)30)25(8-21-13)7-10(27)20-5-6-26-11(28)4-3-9(22-26)16(17,18)19/h3-4,8,12-13H,5-7H2,1-2H3,(H,20,27)
InChIKeyISXLEPAHEIDUKF-UHFFFAOYSA-N
MW429.36 g/mol
LogP-1.06
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide (PubChem CID 167998866) has the molecular formula C16H18F3N7O4 and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide
PubChem CID167998866
Molecular FormulaC16H18F3N7O4
Molecular Weight429.36 g/mol
Exact Mass429.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCn2nc(C(F)(F)F)ccc2=O)N(C)C1=O
InChIInChI=1S/C16H18F3N7O4/c1-23-13-12(14(29)24(2)15(23)30)25(8-21-13)7-10(27)20-5-6-26-11(28)4-3-9(22-26)16(17,18)19/h3-4,8,12-13H,5-7H2,1-2H3,(H,20,27)
InChIKeyISXLEPAHEIDUKF-UHFFFAOYSA-N
XLogP-1.06
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide (CID 167998866) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide is CN1C(=O)C2C(N=CN2CC(=O)NCCn2nc(C(F)(F)F)ccc2=O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide?
The InChIKey is ISXLEPAHEIDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O4/c1-23-13-12(14(29)24(2)15(23)30)25(8-21-13)7-10(27)20-5-6-26-11(28)4-3-9(22-26)16(17,18)19/h3-4,8,12-13H,5-7H2,1-2H3,(H,20,27).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide has a molecular weight of 429.36 g/mol, XLogP of -1.06, 5 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-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167998866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).