4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine

C21H24N4O2 — CID 68840137

IUPAC4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine
SMILESCOc1cc(C)cc(-c2nn(C3CCCCO3)cc2-c2ccncn2)c1C
InChIInChI=1S/C21H24N4O2/c1-14-10-16(15(2)19(11-14)26-3)21-17(18-7-8-22-13-23-18)12-25(24-21)20-6-4-5-9-27-20/h7-8,10-13,20H,4-6,9H2,1-3H3
InChIKeyVVVFLCVJIXKZQI-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.33
Rot. Bonds4

About 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine

4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine (PubChem CID 68840137) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine
PubChem CID68840137
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine
SMILESCOc1cc(C)cc(-c2nn(C3CCCCO3)cc2-c2ccncn2)c1C
InChIInChI=1S/C21H24N4O2/c1-14-10-16(15(2)19(11-14)26-3)21-17(18-7-8-22-13-23-18)12-25(24-21)20-6-4-5-9-27-20/h7-8,10-13,20H,4-6,9H2,1-3H3
InChIKeyVVVFLCVJIXKZQI-UHFFFAOYSA-N
XLogP4.33
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine (CID 68840137) is 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine is COc1cc(C)cc(-c2nn(C3CCCCO3)cc2-c2ccncn2)c1C.
What is the InChIKey of 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine?
The InChIKey is VVVFLCVJIXKZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-10-16(15(2)19(11-14)26-3)21-17(18-7-8-22-13-23-18)12-25(24-21)20-6-4-5-9-27-20/h7-8,10-13,20H,4-6,9H2,1-3H3.
What are the key properties of 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine?
4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine has a molecular weight of 364.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxy-2,5-dimethylphenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 68840137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).