methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate

C18H18N4O3 — CID 658411

IUPACmethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3
InChIKeyNEXDZDGKLFECPR-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.17
Rot. Bonds4

About methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate

methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate (PubChem CID 658411) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate
PubChem CID658411
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3
InChIKeyNEXDZDGKLFECPR-UHFFFAOYSA-N
XLogP3.17
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(2-chloro-6-methylpyrimidin-4-yloxy)benzoate
CID 1929655
Methyl 4-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]oxy}benzoate
CID 705813
1-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]oxy}phenyl)ethanone
CID 657680
Methyl 4-((2-(benzylamino)-6-methylpyrimidin-4-yl)oxy)benzoate
CID 659862
Methyl 4-({3-methyl-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}oxy)benzoate
CID 869724
2-(3,5-Dimethyl-pyrazol-1-yl)-4-(4-methoxycarbonyl-phenoxy)-pyrimidine-5-carboxylic acid ethyl ester
CID 1993067
Ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 718387
1-[3-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 2484532
Methyl 4-[(4-methyl-6-phenoxypyrimidin-2-yl)oxy]benzoate
CID 3237582
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl 4-methoxybenzenecarboxylate
CID 3265032
Methyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)benzoate
CID 4336208
US10946019, Example 42
CID 129051969

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate (CID 658411) is methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1.
What is the InChIKey of methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate?
The InChIKey is NEXDZDGKLFECPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3.
What are the key properties of methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate?
methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate has a molecular weight of 338.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 658411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).