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

C26H34N4O3 — CID 158830893

IUPAC(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H34N4O3/c1-17-25(18(2)33-30-17)24-14-21(12-19-8-5-4-6-9-19)28-26(29-24)20-10-7-11-23(13-20)32-16-22(31)15-27-3/h7,10-11,13-14,19,22,27,31H,4-6,8-9,12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyMCQFWDWAGLBFRS-QFIPXVFZSA-N
MW450.58 g/mol
LogP4.50
Rot. Bonds9

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

(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 158830893) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID158830893
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H34N4O3/c1-17-25(18(2)33-30-17)24-14-21(12-19-8-5-4-6-9-19)28-26(29-24)20-10-7-11-23(13-20)32-16-22(31)15-27-3/h7,10-11,13-14,19,22,27,31H,4-6,8-9,12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyMCQFWDWAGLBFRS-QFIPXVFZSA-N
XLogP4.50
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 158830893) is (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@H](O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MCQFWDWAGLBFRS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17-25(18(2)33-30-17)24-14-21(12-19-8-5-4-6-9-19)28-26(29-24)20-10-7-11-23(13-20)32-16-22(31)15-27-3/h7,10-11,13-14,19,22,27,31H,4-6,8-9,12,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 450.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 158830893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).