6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C22H20F3N7O5 — CID 67011248

IUPAC6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1nccc(=O)[nH]1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C5H5N3O2/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;6-4(10)5-7-2-1-3(9)8-5/h1-6H,7-10H2,(H,26,27);1-2H,(H2,6,10)(H,7,8,9)
InChIKeyPLMZSNJEYXWOKE-UHFFFAOYSA-N
MW519.44 g/mol
LogP1.02
Rot. Bonds4

About 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67011248) has the molecular formula C22H20F3N7O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67011248
Molecular FormulaC22H20F3N7O5
Molecular Weight519.44 g/mol
Exact Mass519.15
IUPAC Name6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESNC(=O)c1nccc(=O)[nH]1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C5H5N3O2/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;6-4(10)5-7-2-1-3(9)8-5/h1-6H,7-10H2,(H,26,27);1-2H,(H2,6,10)(H,7,8,9)
InChIKeyPLMZSNJEYXWOKE-UHFFFAOYSA-N
XLogP1.02
TPSA175.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 67011248) is 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is NC(=O)c1nccc(=O)[nH]1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is PLMZSNJEYXWOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C5H5N3O2/c18-17(19,20)12-4-2-1-3-11(12)15(25)24-9-7-23(8-10-24)13-5-6-21-22-14(13)16(26)27;6-4(10)5-7-2-1-3(9)8-5/h1-6H,7-10H2,(H,26,27);1-2H,(H2,6,10)(H,7,8,9).
What are the key properties of 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 519.44 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1H-pyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67011248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).