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

C24H27ClN6O3 — CID 118881442

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3cnn(C)c3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27ClN6O3/c1-13-22(16-9-27-31(5)11-16)28-24(29-23(13)21-14(2)30-34-15(21)3)19-8-18(6-7-20(19)25)33-12-17(32)10-26-4/h6-9,11,17,26,32H,10,12H2,1-5H3/t17-/m1/s1
InChIKeyDEBMOEWTKMGREJ-QGZVFWFLSA-N
MW482.97 g/mol
LogP3.74
Rot. Bonds8

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

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881442) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881442
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3cnn(C)c3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27ClN6O3/c1-13-22(16-9-27-31(5)11-16)28-24(29-23(13)21-14(2)30-34-15(21)3)19-8-18(6-7-20(19)25)33-12-17(32)10-26-4/h6-9,11,17,26,32H,10,12H2,1-5H3/t17-/m1/s1
InChIKeyDEBMOEWTKMGREJ-QGZVFWFLSA-N
XLogP3.74
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881442) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3cnn(C)c3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is DEBMOEWTKMGREJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-13-22(16-9-27-31(5)11-16)28-24(29-23(13)21-14(2)30-34-15(21)3)19-8-18(6-7-20(19)25)33-12-17(32)10-26-4/h6-9,11,17,26,32H,10,12H2,1-5H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 482.97 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).