2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide

C17H14F3N5O2 — CID 162363885

IUPAC2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCCc1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H14F3N5O2/c1-2-13-12-7-10(17(18,19)20)3-4-11(12)16(27)25(24-13)8-15(26)23-14-5-6-21-9-22-14/h3-7,9H,2,8H2,1H3,(H,21,22,23,26)
InChIKeyIIEBZHYSSCFKJS-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide

2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 162363885) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID162363885
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCCc1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H14F3N5O2/c1-2-13-12-7-10(17(18,19)20)3-4-11(12)16(27)25(24-13)8-15(26)23-14-5-6-21-9-22-14/h3-7,9H,2,8H2,1H3,(H,21,22,23,26)
InChIKeyIIEBZHYSSCFKJS-UHFFFAOYSA-N
XLogP2.41
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (CID 162363885) is 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is CCc1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is IIEBZHYSSCFKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-2-13-12-7-10(17(18,19)20)3-4-11(12)16(27)25(24-13)8-15(26)23-14-5-6-21-9-22-14/h3-7,9H,2,8H2,1H3,(H,21,22,23,26).
What are the key properties of 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 377.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 162363885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).