methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C24H25F3N6O3 — CID 59191496

IUPACmethyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(OC)cc4)c(C)c3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O3/c1-14-15(2)21(31-30-19(14)16-5-7-17(35-3)8-6-16)32-9-11-33(12-10-32)23-28-13-18(22(34)36-4)20(29-23)24(25,26)27/h5-8,13H,9-12H2,1-4H3
InChIKeyPEWJHEYRNWAYBP-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191496) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59191496
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Namemethyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(OC)cc4)c(C)c3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O3/c1-14-15(2)21(31-30-19(14)16-5-7-17(35-3)8-6-16)32-9-11-33(12-10-32)23-28-13-18(22(34)36-4)20(29-23)24(25,26)27/h5-8,13H,9-12H2,1-4H3
InChIKeyPEWJHEYRNWAYBP-UHFFFAOYSA-N
XLogP3.69
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191496) is methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(OC)cc4)c(C)c3C)CC2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PEWJHEYRNWAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-14-15(2)21(31-30-19(14)16-5-7-17(35-3)8-6-16)32-9-11-33(12-10-32)23-28-13-18(22(34)36-4)20(29-23)24(25,26)27/h5-8,13H,9-12H2,1-4H3.
What are the key properties of methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 502.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).