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

C25H33N5O3S — CID 118881269

IUPAC1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3sc(C)nc3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H33N5O3S/c1-16-24(34-17(2)27-16)22-13-23(30(4)19-8-10-32-11-9-19)29-25(28-22)18-6-5-7-21(12-18)33-15-20(31)14-26-3/h5-7,12-13,19-20,26,31H,8-11,14-15H2,1-4H3
InChIKeyXTUXJUITZWWUND-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.46
Rot. Bonds9

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

1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881269) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881269
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3sc(C)nc3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H33N5O3S/c1-16-24(34-17(2)27-16)22-13-23(30(4)19-8-10-32-11-9-19)29-25(28-22)18-6-5-7-21(12-18)33-15-20(31)14-26-3/h5-7,12-13,19-20,26,31H,8-11,14-15H2,1-4H3
InChIKeyXTUXJUITZWWUND-UHFFFAOYSA-N
XLogP3.46
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881269) is 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3sc(C)nc3C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XTUXJUITZWWUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-16-24(34-17(2)27-16)22-13-23(30(4)19-8-10-32-11-9-19)29-25(28-22)18-6-5-7-21(12-18)33-15-20(31)14-26-3/h5-7,12-13,19-20,26,31H,8-11,14-15H2,1-4H3.
What are the key properties of 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 483.64 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).