4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile

C22H20N4O2 — CID 90182240

IUPAC4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile
SMILESCOc1ccc(C2C[C@@H]2COc2nc(C)ncc2-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C22H20N4O2/c1-14-24-12-20(16-5-3-15(10-23)4-6-16)22(26-14)28-13-17-9-19(17)21-8-7-18(27-2)11-25-21/h3-8,11-12,17,19H,9,13H2,1-2H3/t17-,19?/m1/s1
InChIKeyQPAHZZVQMFCXLS-DUSLRRAJSA-N
MW372.43 g/mol
LogP3.91
Rot. Bonds6

About 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile

4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile (PubChem CID 90182240) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile
PubChem CID90182240
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile
SMILESCOc1ccc(C2C[C@@H]2COc2nc(C)ncc2-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C22H20N4O2/c1-14-24-12-20(16-5-3-15(10-23)4-6-16)22(26-14)28-13-17-9-19(17)21-8-7-18(27-2)11-25-21/h3-8,11-12,17,19H,9,13H2,1-2H3/t17-,19?/m1/s1
InChIKeyQPAHZZVQMFCXLS-DUSLRRAJSA-N
XLogP3.91
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile (CID 90182240) is 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile is COc1ccc(C2C[C@@H]2COc2nc(C)ncc2-c2ccc(C#N)cc2)nc1.
What is the InChIKey of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile?
The InChIKey is QPAHZZVQMFCXLS-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-24-12-20(16-5-3-15(10-23)4-6-16)22(26-14)28-13-17-9-19(17)21-8-7-18(27-2)11-25-21/h3-8,11-12,17,19H,9,13H2,1-2H3/t17-,19?/m1/s1.
What are the key properties of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile?
4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 90182240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).