ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate

C24H22N6O4 — CID 140667708

IUPACethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnn2C)nc(-c2cccc(C#C[C@@](C)(O)c3nnc(C)o3)c2)n1
InChIInChI=1S/C24H22N6O4/c1-5-33-22(31)19-14-18(20-10-12-25-30(20)4)26-21(27-19)17-8-6-7-16(13-17)9-11-24(3,32)23-29-28-15(2)34-23/h6-8,10,12-14,32H,5H2,1-4H3/t24-/m1/s1
InChIKeyKFXDOXHDQNPSKW-XMMPIXPASA-N
MW458.48 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate

ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate (PubChem CID 140667708) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
PubChem CID140667708
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Nameethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnn2C)nc(-c2cccc(C#C[C@@](C)(O)c3nnc(C)o3)c2)n1
InChIInChI=1S/C24H22N6O4/c1-5-33-22(31)19-14-18(20-10-12-25-30(20)4)26-21(27-19)17-8-6-7-16(13-17)9-11-24(3,32)23-29-28-15(2)34-23/h6-8,10,12-14,32H,5H2,1-4H3/t24-/m1/s1
InChIKeyKFXDOXHDQNPSKW-XMMPIXPASA-N
XLogP2.67
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate (CID 140667708) is ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccnn2C)nc(-c2cccc(C#C[C@@](C)(O)c3nnc(C)o3)c2)n1.
What is the InChIKey of ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The InChIKey is KFXDOXHDQNPSKW-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22N6O4/c1-5-33-22(31)19-14-18(20-10-12-25-30(20)4)26-21(27-19)17-8-6-7-16(13-17)9-11-24(3,32)23-29-28-15(2)34-23/h6-8,10,12-14,32H,5H2,1-4H3/t24-/m1/s1.
What are the key properties of ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3R)-3-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-ynyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 140667708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).