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

C17H15F3N6O2 — CID 175639241

IUPAC2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N6O2/c1-25(2)15-12-7-10(17(18,19)20)3-4-11(12)16(28)26(24-15)8-14(27)23-13-5-6-21-9-22-13/h3-7,9H,8H2,1-2H3,(H,21,22,23,27)
InChIKeyYTSXWZXKZYPVFX-UHFFFAOYSA-N
MW392.34 g/mol
LogP1.91
Rot. Bonds4

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

2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 175639241) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID175639241
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N6O2/c1-25(2)15-12-7-10(17(18,19)20)3-4-11(12)16(28)26(24-15)8-14(27)23-13-5-6-21-9-22-13/h3-7,9H,8H2,1-2H3,(H,21,22,23,27)
InChIKeyYTSXWZXKZYPVFX-UHFFFAOYSA-N
XLogP1.91
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 166097067
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047
2-[2-(dimethylamino)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-pyrimidin-4-ylacetamide
CID 166803168
N-(3-methylbenzimidazol-5-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364067
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
N-(4-bromophenyl)-2-[4-(dimethylamino)-1-oxophthalazin-2-yl]acetamide
CID 53136998
2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
CID 166518388
N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363740
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
N-(3-hydroxy-3-methylcyclobutyl)-2-[6-(1-methoxyethyl)-4-[5-[7-(2-methoxypropan-2-yl)-4-oxo-3-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]phthalazin-1-yl]hexan-2-yl]-1-oxophthalazin-2-yl]acetamide
CID 166874675
2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid
CID 166097046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (CID 175639241) is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is CN(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is YTSXWZXKZYPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-25(2)15-12-7-10(17(18,19)20)3-4-11(12)16(28)26(24-15)8-14(27)23-13-5-6-21-9-22-13/h3-7,9H,8H2,1-2H3,(H,21,22,23,27).
What are the key properties of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 392.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 175639241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).