methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate

C24H27FN6O2 — CID 177361428

IUPACmethyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate
SMILESCOC(=O)c1cnnc(N(C)C2CCN(c3nc(C)c(-c4ccc(F)cc4)c(C)n3)CC2)c1
InChIInChI=1S/C24H27FN6O2/c1-15-22(17-5-7-19(25)8-6-17)16(2)28-24(27-15)31-11-9-20(10-12-31)30(3)21-13-18(14-26-29-21)23(32)33-4/h5-8,13-14,20H,9-12H2,1-4H3
InChIKeySGRVVBURQRJYHT-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.58
Rot. Bonds5

About methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate

methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate (PubChem CID 177361428) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate
PubChem CID177361428
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Namemethyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate
SMILESCOC(=O)c1cnnc(N(C)C2CCN(c3nc(C)c(-c4ccc(F)cc4)c(C)n3)CC2)c1
InChIInChI=1S/C24H27FN6O2/c1-15-22(17-5-7-19(25)8-6-17)16(2)28-24(27-15)31-11-9-20(10-12-31)30(3)21-13-18(14-26-29-21)23(32)33-4/h5-8,13-14,20H,9-12H2,1-4H3
InChIKeySGRVVBURQRJYHT-UHFFFAOYSA-N
XLogP3.58
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate?
The IUPAC name of methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate (CID 177361428) is methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate.
What is the SMILES notation for methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate?
The canonical SMILES for methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate is COC(=O)c1cnnc(N(C)C2CCN(c3nc(C)c(-c4ccc(F)cc4)c(C)n3)CC2)c1.
What is the InChIKey of methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate?
The InChIKey is SGRVVBURQRJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-15-22(17-5-7-19(25)8-6-17)16(2)28-24(27-15)31-11-9-20(10-12-31)30(3)21-13-18(14-26-29-21)23(32)33-4/h5-8,13-14,20H,9-12H2,1-4H3.
What are the key properties of methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate?
methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-methylamino]pyridazine-4-carboxylate is sourced from PubChem (CID 177361428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).