3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea

C29H40N6O5 — CID 118881164

IUPAC3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(C3CC(CO)(CNC(=O)N(C)C)C3)n2)c1
InChIInChI=1S/C29H40N6O5/c1-17-25(21-11-29(12-21,16-36)15-31-28(38)35(5)6)32-27(33-26(17)24-18(2)34-40-19(24)3)20-8-7-9-23(10-20)39-14-22(37)13-30-4/h7-10,21-22,30,36-37H,11-16H2,1-6H3,(H,31,38)
InChIKeyFZNBPANOXNVEOF-UHFFFAOYSA-N
MW552.68 g/mol
LogP2.81
Rot. Bonds11

About 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea

3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea (PubChem CID 118881164) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea
PubChem CID118881164
Molecular FormulaC29H40N6O5
Molecular Weight552.68 g/mol
Exact Mass552.31
IUPAC Name3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(C3CC(CO)(CNC(=O)N(C)C)C3)n2)c1
InChIInChI=1S/C29H40N6O5/c1-17-25(21-11-29(12-21,16-36)15-31-28(38)35(5)6)32-27(33-26(17)24-18(2)34-40-19(24)3)20-8-7-9-23(10-20)39-14-22(37)13-30-4/h7-10,21-22,30,36-37H,11-16H2,1-6H3,(H,31,38)
InChIKeyFZNBPANOXNVEOF-UHFFFAOYSA-N
XLogP2.81
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea (CID 118881164) is 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(C3CC(CO)(CNC(=O)N(C)C)C3)n2)c1.
What is the InChIKey of 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea?
The InChIKey is FZNBPANOXNVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-17-25(21-11-29(12-21,16-36)15-31-28(38)35(5)6)32-27(33-26(17)24-18(2)34-40-19(24)3)20-8-7-9-23(10-20)39-14-22(37)13-30-4/h7-10,21-22,30,36-37H,11-16H2,1-6H3,(H,31,38).
What are the key properties of 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea?
3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea has a molecular weight of 552.68 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1-(hydroxymethyl)cyclobutyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 118881164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).