2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine

C22H27N5O2 — CID 110261352

IUPAC2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine
SMILESCOc1ccccc1OCCc1cc(C2CCN(c3nc(C)cc(C)n3)C2)n[nH]1
InChIInChI=1S/C22H27N5O2/c1-15-12-16(2)24-22(23-15)27-10-8-17(14-27)19-13-18(25-26-19)9-11-29-21-7-5-4-6-20(21)28-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,25,26)
InChIKeyPTORKAIWIKOENP-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine

2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine (PubChem CID 110261352) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine
PubChem CID110261352
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine
SMILESCOc1ccccc1OCCc1cc(C2CCN(c3nc(C)cc(C)n3)C2)n[nH]1
InChIInChI=1S/C22H27N5O2/c1-15-12-16(2)24-22(23-15)27-10-8-17(14-27)19-13-18(25-26-19)9-11-29-21-7-5-4-6-20(21)28-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,25,26)
InChIKeyPTORKAIWIKOENP-UHFFFAOYSA-N
XLogP3.44
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine (CID 110261352) is 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine is COc1ccccc1OCCc1cc(C2CCN(c3nc(C)cc(C)n3)C2)n[nH]1.
What is the InChIKey of 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is PTORKAIWIKOENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-12-16(2)24-22(23-15)27-10-8-17(14-27)19-13-18(25-26-19)9-11-29-21-7-5-4-6-20(21)28-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine?
2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 393.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 110261352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).