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

C26H29F3N6O2 — CID 59191545

IUPACethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O2/c1-5-37-24(36)20-14-30-25(31-22(20)26(27,28)29)35-12-11-34(15-16(35)2)23-18(4)17(3)21(32-33-23)13-19-9-7-6-8-10-19/h6-10,14,16H,5,11-13,15H2,1-4H3/t16-/m1/s1
InChIKeyBIAMMLFBGSGNNO-MRXNPFEDSA-N
MW514.55 g/mol
LogP4.38
Rot. Bonds6

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

ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191545) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59191545
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Nameethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O2/c1-5-37-24(36)20-14-30-25(31-22(20)26(27,28)29)35-12-11-34(15-16(35)2)23-18(4)17(3)21(32-33-23)13-19-9-7-6-8-10-19/h6-10,14,16H,5,11-13,15H2,1-4H3/t16-/m1/s1
InChIKeyBIAMMLFBGSGNNO-MRXNPFEDSA-N
XLogP4.38
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
Ethyl 3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1481775
6-[(R)-4-(4-Benzyl-phthalazin-1-yl)-2-methyl-piperazin-1-yl]-nicotinic acid ethyl ester
CID 59240661
Ethyl 7-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3751685
methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191470
butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-3-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191471
1-[2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 59191479
Ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 59191482
Methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191496
butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191503
Butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191545) is ethyl 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 ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is BIAMMLFBGSGNNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-5-37-24(36)20-14-30-25(31-22(20)26(27,28)29)35-12-11-34(15-16(35)2)23-18(4)17(3)21(32-33-23)13-19-9-7-6-8-10-19/h6-10,14,16H,5,11-13,15H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).