1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H34N6O3 — CID 118881199

IUPAC1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ncc(C)n3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H34N6O3/c1-17-14-27-25(30(17)3)22-13-23(31(4)19-8-10-33-11-9-19)29-24(28-22)18-6-5-7-21(12-18)34-16-20(32)15-26-2/h5-7,12-14,19-20,26,32H,8-11,15-16H2,1-4H3
InChIKeyJHROKXUBWIXFFJ-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.43
Rot. Bonds9

About 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881199) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881199
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ncc(C)n3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H34N6O3/c1-17-14-27-25(30(17)3)22-13-23(31(4)19-8-10-33-11-9-19)29-24(28-22)18-6-5-7-21(12-18)34-16-20(32)15-26-2/h5-7,12-14,19-20,26,32H,8-11,15-16H2,1-4H3
InChIKeyJHROKXUBWIXFFJ-UHFFFAOYSA-N
XLogP2.43
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881199) is 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ncc(C)n3C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JHROKXUBWIXFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17-14-27-25(30(17)3)22-13-23(31(4)19-8-10-33-11-9-19)29-24(28-22)18-6-5-7-21(12-18)34-16-20(32)15-26-2/h5-7,12-14,19-20,26,32H,8-11,15-16H2,1-4H3.
What are the key properties of 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 466.59 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,5-dimethylimidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).