2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole

C17H17N5O — CID 51137927

IUPAC2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-12-3-5-13(6-4-12)15-20-21-16(23-15)14-7-10-22(11-14)17-18-8-2-9-19-17/h2-6,8-9,14H,7,10-11H2,1H3/t14-/m0/s1
InChIKeyMBLPJWSDEYCKJB-AWEZNQCLSA-N
MW307.36 g/mol
LogP2.83
Rot. Bonds3

About 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137927) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137927
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-12-3-5-13(6-4-12)15-20-21-16(23-15)14-7-10-22(11-14)17-18-8-2-9-19-17/h2-6,8-9,14H,7,10-11H2,1H3/t14-/m0/s1
InChIKeyMBLPJWSDEYCKJB-AWEZNQCLSA-N
XLogP2.83
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137927) is 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@H]3CCN(c4ncccn4)C3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is MBLPJWSDEYCKJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N5O/c1-12-3-5-13(6-4-12)15-20-21-16(23-15)14-7-10-22(11-14)17-18-8-2-9-19-17/h2-6,8-9,14H,7,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 307.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).