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

C23H22ClF3N6O2 — CID 59191527

IUPACmethyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4cccc(Cl)c4)c(C)c3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N6O2/c1-13-14(2)20(31-30-18(13)15-5-4-6-16(24)11-15)32-7-9-33(10-8-32)22-28-12-17(21(34)35-3)19(29-22)23(25,26)27/h4-6,11-12H,7-10H2,1-3H3
InChIKeyOINZBZIQNKTIFH-UHFFFAOYSA-N
MW506.92 g/mol
LogP4.34
Rot. Bonds4

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

methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191527) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59191527
Molecular FormulaC23H22ClF3N6O2
Molecular Weight506.92 g/mol
Exact Mass506.14
IUPAC Namemethyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4cccc(Cl)c4)c(C)c3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N6O2/c1-13-14(2)20(31-30-18(13)15-5-4-6-16(24)11-15)32-7-9-33(10-8-32)22-28-12-17(21(34)35-3)19(29-22)23(25,26)27/h4-6,11-12H,7-10H2,1-3H3
InChIKeyOINZBZIQNKTIFH-UHFFFAOYSA-N
XLogP4.34
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

Ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754762
methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191470
1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 59191479
Methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191496
ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191545
methyl 5-[(2R)-4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59191579
Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615
2-[(R)-4-(6-Benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]-4-trifluoromethyl-pyrimidine-5-carboxylic acid
CID 67176532
Methyl 2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808156
methyl 2-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 5714397
methyl 2-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 5913688
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191527) is methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4cccc(Cl)c4)c(C)c3C)CC2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is OINZBZIQNKTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-13-14(2)20(31-30-18(13)15-5-4-6-16(24)11-15)32-7-9-33(10-8-32)22-28-12-17(21(34)35-3)19(29-22)23(25,26)27/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 506.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-(3-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).