methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

C18H16F3N5O2 — CID 141359201

IUPACmethyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCCn1cc(-c2nc(Nc3ccc(C(=O)OC)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C18H16F3N5O2/c1-3-26-10-12(8-23-26)15-14(18(19,20)21)9-22-17(25-15)24-13-6-4-11(5-7-13)16(27)28-2/h4-10H,3H2,1-2H3,(H,22,24,25)
InChIKeyJHAOWLPPWZDCCQ-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 141359201) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
PubChem CID141359201
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCCn1cc(-c2nc(Nc3ccc(C(=O)OC)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C18H16F3N5O2/c1-3-26-10-12(8-23-26)15-14(18(19,20)21)9-22-17(25-15)24-13-6-4-11(5-7-13)16(27)28-2/h4-10H,3H2,1-2H3,(H,22,24,25)
InChIKeyJHAOWLPPWZDCCQ-UHFFFAOYSA-N
XLogP3.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535084
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
CID 177052137
methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
CID 156613093
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
methyl 2-(1-ethylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 103570067
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 141359210
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (CID 141359201) is methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is CCn1cc(-c2nc(Nc3ccc(C(=O)OC)cc3)ncc2C(F)(F)F)cn1.
What is the InChIKey of methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is JHAOWLPPWZDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-3-26-10-12(8-23-26)15-14(18(19,20)21)9-22-17(25-15)24-13-6-4-11(5-7-13)16(27)28-2/h4-10H,3H2,1-2H3,(H,22,24,25).
What are the key properties of methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 391.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 141359201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).