1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone

C18H18N4O2 — CID 657680

IUPAC1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C18H18N4O2/c1-11-10-17(24-16-7-5-15(6-8-16)14(4)23)20-18(19-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3
InChIKeyYLNHOMHFNYABBR-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.58
Rot. Bonds4

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

1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 657680) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID657680
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIInChI=1S/C18H18N4O2/c1-11-10-17(24-16-7-5-15(6-8-16)14(4)23)20-18(19-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3
InChIKeyYLNHOMHFNYABBR-UHFFFAOYSA-N
XLogP3.58
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 657680) is 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is YLNHOMHFNYABBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-10-17(24-16-7-5-15(6-8-16)14(4)23)20-18(19-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3.
What are the key properties of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 322.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 657680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).