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

C24H29Cl2N5O4 — CID 118883982

IUPAC(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H29Cl2N5O4/c1-13-20(14(2)35-31-13)22-21(26)24(28-11-17-5-4-8-33-17)30-23(29-22)18-9-16(6-7-19(18)25)34-12-15(32)10-27-3/h6-7,9,15,17,27,32H,4-5,8,10-12H2,1-3H3,(H,28,29,30)/t15-,17-/m1/s1
InChIKeyNDWGLVGSSQDENA-NVXWUHKLSA-N
MW522.43 g/mol
LogP4.27
Rot. Bonds10

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

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883982) has the molecular formula C24H29Cl2N5O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883982
Molecular FormulaC24H29Cl2N5O4
Molecular Weight522.43 g/mol
Exact Mass521.16
IUPAC Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H29Cl2N5O4/c1-13-20(14(2)35-31-13)22-21(26)24(28-11-17-5-4-8-33-17)30-23(29-22)18-9-16(6-7-19(18)25)34-12-15(32)10-27-3/h6-7,9,15,17,27,32H,4-5,8,10-12H2,1-3H3,(H,28,29,30)/t15-,17-/m1/s1
InChIKeyNDWGLVGSSQDENA-NVXWUHKLSA-N
XLogP4.27
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]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-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883982) is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NDWGLVGSSQDENA-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H29Cl2N5O4/c1-13-20(14(2)35-31-13)22-21(26)24(28-11-17-5-4-8-33-17)30-23(29-22)18-9-16(6-7-19(18)25)34-12-15(32)10-27-3/h6-7,9,15,17,27,32H,4-5,8,10-12H2,1-3H3,(H,28,29,30)/t15-,17-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 522.43 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).