ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate

C24H31N5O3 — CID 68508340

IUPACethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(C)cc(-c2noc(-c3cc(C)nc(NC(C)C)n3)n2)cc1CC
InChIInChI=1S/C24H31N5O3/c1-7-17-13-18(11-15(5)19(17)9-10-21(30)31-8-2)22-28-23(32-29-22)20-12-16(6)26-24(27-20)25-14(3)4/h11-14H,7-10H2,1-6H3,(H,25,26,27)
InChIKeyLMPNMXZIQAVXTH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.69
Rot. Bonds9

About ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate

ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate (PubChem CID 68508340) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate
PubChem CID68508340
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nameethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(C)cc(-c2noc(-c3cc(C)nc(NC(C)C)n3)n2)cc1CC
InChIInChI=1S/C24H31N5O3/c1-7-17-13-18(11-15(5)19(17)9-10-21(30)31-8-2)22-28-23(32-29-22)20-12-16(6)26-24(27-20)25-14(3)4/h11-14H,7-10H2,1-6H3,(H,25,26,27)
InChIKeyLMPNMXZIQAVXTH-UHFFFAOYSA-N
XLogP4.69
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate (CID 68508340) is ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate is CCOC(=O)CCc1c(C)cc(-c2noc(-c3cc(C)nc(NC(C)C)n3)n2)cc1CC.
What is the InChIKey of ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The InChIKey is LMPNMXZIQAVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-7-17-13-18(11-15(5)19(17)9-10-21(30)31-8-2)22-28-23(32-29-22)20-12-16(6)26-24(27-20)25-14(3)4/h11-14H,7-10H2,1-6H3,(H,25,26,27).
What are the key properties of ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate has a molecular weight of 437.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 68508340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).