3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole

C23H21N5O3 — CID 90182155

IUPAC3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3ncon3)cc2)nc1
InChIInChI=1S/C23H21N5O3/c1-14-24-11-20(15-3-5-16(6-4-15)22-26-13-31-28-22)23(27-14)30-12-17-9-19(17)21-8-7-18(29-2)10-25-21/h3-8,10-11,13,17,19H,9,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyGCPUHCRNNJEYOF-MJGOQNOKSA-N
MW415.45 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole

3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 90182155) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole
PubChem CID90182155
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3ncon3)cc2)nc1
InChIInChI=1S/C23H21N5O3/c1-14-24-11-20(15-3-5-16(6-4-15)22-26-13-31-28-22)23(27-14)30-12-17-9-19(17)21-8-7-18(29-2)10-25-21/h3-8,10-11,13,17,19H,9,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyGCPUHCRNNJEYOF-MJGOQNOKSA-N
XLogP4.09
TPSA96.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole (CID 90182155) is 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3ncon3)cc2)nc1.
What is the InChIKey of 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is GCPUHCRNNJEYOF-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-24-11-20(15-3-5-16(6-4-15)22-26-13-31-28-22)23(27-14)30-12-17-9-19(17)21-8-7-18(29-2)10-25-21/h3-8,10-11,13,17,19H,9,12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole?
3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 415.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90182155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).