1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea

C25H30N4O4 — CID 25204736

IUPAC1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
SMILESCc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C25H30N4O4/c1-16-6-5-7-17(2)22(16)23-24(18(3)33-28-23)29(4)25(30)27-15-19-8-9-21(26-14-19)32-20-10-12-31-13-11-20/h5-9,14,20H,10-13,15H2,1-4H3,(H,27,30)
InChIKeyFGGFYAJILPGIFX-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea

1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea (PubChem CID 25204736) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
PubChem CID25204736
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
SMILESCc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C25H30N4O4/c1-16-6-5-7-17(2)22(16)23-24(18(3)33-28-23)29(4)25(30)27-15-19-8-9-21(26-14-19)32-20-10-12-31-13-11-20/h5-9,14,20H,10-13,15H2,1-4H3,(H,27,30)
InChIKeyFGGFYAJILPGIFX-UHFFFAOYSA-N
XLogP4.57
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea (CID 25204736) is 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea is Cc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1.
What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
The InChIKey is FGGFYAJILPGIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-6-5-7-17(2)22(16)23-24(18(3)33-28-23)29(4)25(30)27-15-19-8-9-21(26-14-19)32-20-10-12-31-13-11-20/h5-9,14,20H,10-13,15H2,1-4H3,(H,27,30).
What are the key properties of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea has a molecular weight of 450.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 25204736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).