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

C25H33N5O4 — CID 118881027

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H33N5O4/c1-15-23(22-16(2)30-34-17(22)3)28-25(29-24(15)27-19-8-10-32-11-9-19)18-6-5-7-21(12-18)33-14-20(31)13-26-4/h5-7,12,19-20,26,31H,8-11,13-14H2,1-4H3,(H,27,28,29)
InChIKeyZXTXNUPGNIJECS-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.27
Rot. Bonds9

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881027) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881027
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H33N5O4/c1-15-23(22-16(2)30-34-17(22)3)28-25(29-24(15)27-19-8-10-32-11-9-19)18-6-5-7-21(12-18)33-14-20(31)13-26-4/h5-7,12,19-20,26,31H,8-11,13-14H2,1-4H3,(H,27,28,29)
InChIKeyZXTXNUPGNIJECS-UHFFFAOYSA-N
XLogP3.27
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 118883877
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]oxolan-2-one
CID 123947500
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
CID 118883988
4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 90425931
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883833
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 144708048
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[3-[4-(dimethylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881168

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881027) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ZXTXNUPGNIJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-15-23(22-16(2)30-34-17(22)3)28-25(29-24(15)27-19-8-10-32-11-9-19)18-6-5-7-21(12-18)33-14-20(31)13-26-4/h5-7,12,19-20,26,31H,8-11,13-14H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 467.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).