1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C25H27F3N6O — CID 59191479

IUPAC1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c1-15-14-33(23-17(3)16(2)21(31-32-23)12-19-8-6-5-7-9-19)10-11-34(15)24-29-13-20(18(4)35)22(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1
InChIKeyULMWTWZNZCMXEA-OAHLLOKOSA-N
MW484.53 g/mol
LogP4.41
Rot. Bonds5

About 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 59191479) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID59191479
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c1-15-14-33(23-17(3)16(2)21(31-32-23)12-19-8-6-5-7-9-19)10-11-34(15)24-29-13-20(18(4)35)22(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1
InChIKeyULMWTWZNZCMXEA-OAHLLOKOSA-N
XLogP4.41
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 59191479) is 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is ULMWTWZNZCMXEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-15-14-33(23-17(3)16(2)21(31-32-23)12-19-8-6-5-7-9-19)10-11-34(15)24-29-13-20(18(4)35)22(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 484.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 59191479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).