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

C24H29N5O5 — CID 123947500

IUPAC3-[[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
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3=O)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H29N5O5/c1-13-21(20-14(2)29-34-15(20)3)27-23(28-22(13)26-19-8-9-32-24(19)31)16-6-5-7-18(10-16)33-12-17(30)11-25-4/h5-7,10,17,19,25,30H,8-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyRAOZGYSOVFEPNU-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.41
Rot. Bonds9

About 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

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 (PubChem CID 123947500) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID123947500
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name3-[[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
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3=O)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H29N5O5/c1-13-21(20-14(2)29-34-15(20)3)27-23(28-22(13)26-19-8-9-32-24(19)31)16-6-5-7-18(10-16)33-12-17(30)11-25-4/h5-7,10,17,19,25,30H,8-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyRAOZGYSOVFEPNU-UHFFFAOYSA-N
XLogP2.41
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(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
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
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
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)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
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
methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 118883613
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-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883822
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881138
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 153202325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(O)COc1cccc(-c2nc(NC3CCOC3=O)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 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?
The InChIKey is RAOZGYSOVFEPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-13-21(20-14(2)29-34-15(20)3)27-23(28-22(13)26-19-8-9-32-24(19)31)16-6-5-7-18(10-16)33-12-17(30)11-25-4/h5-7,10,17,19,25,30H,8-9,11-12H2,1-4H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 467.53 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123947500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).