2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C24H25F3N6O2 — CID 67176532

IUPAC2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)[C@H](C)C2)c1C
InChIInChI=1S/C24H25F3N6O2/c1-14-13-32(21-16(3)15(2)19(30-31-21)11-17-7-5-4-6-8-17)9-10-33(14)23-28-12-18(22(34)35)20(29-23)24(25,26)27/h4-8,12,14H,9-11,13H2,1-3H3,(H,34,35)/t14-/m1/s1
InChIKeyBNEJONAXBWWXKD-CQSZACIVSA-N
MW486.50 g/mol
LogP3.91
Rot. Bonds5

About 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 67176532) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID67176532
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)[C@H](C)C2)c1C
InChIInChI=1S/C24H25F3N6O2/c1-14-13-32(21-16(3)15(2)19(30-31-21)11-17-7-5-4-6-8-17)9-10-33(14)23-28-12-18(22(34)35)20(29-23)24(25,26)27/h4-8,12,14H,9-11,13H2,1-3H3,(H,34,35)/t14-/m1/s1
InChIKeyBNEJONAXBWWXKD-CQSZACIVSA-N
XLogP3.91
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 67176532) is 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)[C@H](C)C2)c1C.
What is the InChIKey of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BNEJONAXBWWXKD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-14-13-32(21-16(3)15(2)19(30-31-21)11-17-7-5-4-6-8-17)9-10-33(14)23-28-12-18(22(34)35)20(29-23)24(25,26)27/h4-8,12,14H,9-11,13H2,1-3H3,(H,34,35)/t14-/m1/s1.
What are the key properties of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 486.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67176532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).