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

C25H27F3N6O2 — CID 59191593

IUPACmethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O2/c1-15-14-33(22-17(3)16(2)20(31-32-22)12-18-8-6-5-7-9-18)10-11-34(15)24-29-13-19(23(35)36-4)21(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1
InChIKeyZPORXNBOWHOKRK-OAHLLOKOSA-N
MW500.53 g/mol
LogP3.99
Rot. Bonds5

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

methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191593) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59191593
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Namemethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O2/c1-15-14-33(22-17(3)16(2)20(31-32-22)12-18-8-6-5-7-9-18)10-11-34(15)24-29-13-19(23(35)36-4)21(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1
InChIKeyZPORXNBOWHOKRK-OAHLLOKOSA-N
XLogP3.99
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191593) is methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ZPORXNBOWHOKRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15-14-33(22-17(3)16(2)20(31-32-22)12-18-8-6-5-7-9-18)10-11-34(15)24-29-13-19(23(35)36-4)21(30-24)25(26,27)28/h5-9,13,15H,10-12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).