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

C23H24Cl2N4O4 — CID 25204603

IUPAC1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C23H24Cl2N4O4/c1-14-22(21(28-33-14)20-17(24)4-3-5-18(20)25)29(2)23(30)27-13-15-6-7-19(26-12-15)32-16-8-10-31-11-9-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,27,30)
InChIKeyYFSZQDGGAJYUCS-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.26
Rot. Bonds6

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

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea (PubChem CID 25204603) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
PubChem CID25204603
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C23H24Cl2N4O4/c1-14-22(21(28-33-14)20-17(24)4-3-5-18(20)25)29(2)23(30)27-13-15-6-7-19(26-12-15)32-16-8-10-31-11-9-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,27,30)
InChIKeyYFSZQDGGAJYUCS-UHFFFAOYSA-N
XLogP5.26
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.26
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-dichlorophenyl)-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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea (CID 25204603) is 1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
The InChIKey is YFSZQDGGAJYUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-14-22(21(28-33-14)20-17(24)4-3-5-18(20)25)29(2)23(30)27-13-15-6-7-19(26-12-15)32-16-8-10-31-11-9-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,27,30).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea?
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea has a molecular weight of 491.38 g/mol, XLogP of 5.26, 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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 25204603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).