4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C24H24F3N7O4 — CID 69440859

IUPAC4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C)nc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H9N3O/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;1-4-3-5(2)10-7(9-4)6(8)11/h1-6H,7-10H2,(H,26,27);3H,1-2H3,(H2,8,11)
InChIKeyYTARIJBVERJAIV-UHFFFAOYSA-N
MW531.50 g/mol
LogP2.35
Rot. Bonds4

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

4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 69440859) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID69440859
Molecular FormulaC24H24F3N7O4
Molecular Weight531.50 g/mol
Exact Mass531.18
IUPAC Name4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C)nc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O3.C7H9N3O/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;1-4-3-5(2)10-7(9-4)6(8)11/h1-6H,7-10H2,(H,26,27);3H,1-2H3,(H2,8,11)
InChIKeyYTARIJBVERJAIV-UHFFFAOYSA-N
XLogP2.35
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 69440859) is 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is Cc1cc(C)nc(C(N)=O)n1.O=C(O)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is YTARIJBVERJAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C7H9N3O/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;1-4-3-5(2)10-7(9-4)6(8)11/h1-6H,7-10H2,(H,26,27);3H,1-2H3,(H2,8,11).
What are the key properties of 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 531.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyrimidine-2-carboxamide;4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 69440859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).