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

C28H39N7O5 — CID 118974487

IUPAC3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(CO)(CNC(=O)N(C)C)C3)n2)c1
InChIInChI=1S/C28H39N7O5/c1-17-24(23-18(2)33-40-19(23)3)31-25(20-8-7-9-22(10-20)39-12-21(37)11-29-4)32-26(17)35-14-28(15-35,16-36)13-30-27(38)34(5)6/h7-10,21,29,36-37H,11-16H2,1-6H3,(H,30,38)
InChIKeyGDBXZVLDWOFZJM-UHFFFAOYSA-N
MW553.66 g/mol
LogP1.75
Rot. Bonds11

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

3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea (PubChem CID 118974487) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea
PubChem CID118974487
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Name3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(CO)(CNC(=O)N(C)C)C3)n2)c1
InChIInChI=1S/C28H39N7O5/c1-17-24(23-18(2)33-40-19(23)3)31-25(20-8-7-9-22(10-20)39-12-21(37)11-29-4)32-26(17)35-14-28(15-35,16-36)13-30-27(38)34(5)6/h7-10,21,29,36-37H,11-16H2,1-6H3,(H,30,38)
InChIKeyGDBXZVLDWOFZJM-UHFFFAOYSA-N
XLogP1.75
TPSA149.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea (CID 118974487) is 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(CO)(CNC(=O)N(C)C)C3)n2)c1.
What is the InChIKey of 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is GDBXZVLDWOFZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-17-24(23-18(2)33-40-19(23)3)31-25(20-8-7-9-22(10-20)39-12-21(37)11-29-4)32-26(17)35-14-28(15-35,16-36)13-30-27(38)34(5)6/h7-10,21,29,36-37H,11-16H2,1-6H3,(H,30,38).
What are the key properties of 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea?
3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 553.66 g/mol, XLogP of 1.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 118974487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).