N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C26H36N6O5 — CID 68505058

IUPACN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)nc(N(C)CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C26H36N6O5/c1-7-18-10-19(8-16(4)23(18)36-14-20(34)11-27-22(35)13-33)24-30-25(37-31-24)21-9-17(5)28-26(29-21)32(6)12-15(2)3/h8-10,15,20,33-34H,7,11-14H2,1-6H3,(H,27,35)/t20-/m0/s1
InChIKeyCMVANOIUXSHVNP-FQEVSTJZSA-N
MW512.61 g/mol
LogP2.31
Rot. Bonds12

About N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 68505058) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID68505058
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)nc(N(C)CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C26H36N6O5/c1-7-18-10-19(8-16(4)23(18)36-14-20(34)11-27-22(35)13-33)24-30-25(37-31-24)21-9-17(5)28-26(29-21)32(6)12-15(2)3/h8-10,15,20,33-34H,7,11-14H2,1-6H3,(H,27,35)/t20-/m0/s1
InChIKeyCMVANOIUXSHVNP-FQEVSTJZSA-N
XLogP2.31
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 68505058) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cc(C)nc(N(C)CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.
What is the InChIKey of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is CMVANOIUXSHVNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-7-18-10-19(8-16(4)23(18)36-14-20(34)11-27-22(35)13-33)24-30-25(37-31-24)21-9-17(5)28-26(29-21)32(6)12-15(2)3/h8-10,15,20,33-34H,7,11-14H2,1-6H3,(H,27,35)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 512.61 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 68505058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).