(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C25H28FN5O4 — CID 118881387

IUPAC(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H28FN5O4/c1-12-23(21-13(2)30-34-15(21)4)28-25(29-24(12)22-14(3)31-35-16(22)5)19-9-18(7-8-20(19)26)33-11-17(32)10-27-6/h7-9,17,27,32H,10-11H2,1-6H3/t17-/m1/s1
InChIKeyPBIORPJVOALSSL-QGZVFWFLSA-N
MW481.53 g/mol
LogP4.09
Rot. Bonds8

About (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881387) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881387
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H28FN5O4/c1-12-23(21-13(2)30-34-15(21)4)28-25(29-24(12)22-14(3)31-35-16(22)5)19-9-18(7-8-20(19)26)33-11-17(32)10-27-6/h7-9,17,27,32H,10-11H2,1-6H3/t17-/m1/s1
InChIKeyPBIORPJVOALSSL-QGZVFWFLSA-N
XLogP4.09
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881387) is (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PBIORPJVOALSSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-12-23(21-13(2)30-34-15(21)4)28-25(29-24(12)22-14(3)31-35-16(22)5)19-9-18(7-8-20(19)26)33-11-17(32)10-27-6/h7-9,17,27,32H,10-11H2,1-6H3/t17-/m1/s1.
What are the key properties of (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 481.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).