[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H23N5O3 — CID 42287139

IUPAC[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ncccn4)CC3)no2)c1
InChIInChI=1S/C21H23N5O3/c1-15-4-5-16(2)19(12-15)28-14-17-13-18(24-29-17)20(27)25-8-10-26(11-9-25)21-22-6-3-7-23-21/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyCGLQYQOWPMRRLP-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.62
Rot. Bonds5

About [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 42287139) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID42287139
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ncccn4)CC3)no2)c1
InChIInChI=1S/C21H23N5O3/c1-15-4-5-16(2)19(12-15)28-14-17-13-18(24-29-17)20(27)25-8-10-26(11-9-25)21-22-6-3-7-23-21/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyCGLQYQOWPMRRLP-UHFFFAOYSA-N
XLogP2.62
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 42287139) is [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ncccn4)CC3)no2)c1.
What is the InChIKey of [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is CGLQYQOWPMRRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-4-5-16(2)19(12-15)28-14-17-13-18(24-29-17)20(27)25-8-10-26(11-9-25)21-22-6-3-7-23-21/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 393.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42287139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).