3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile

C23H23N5O3 — CID 71728185

IUPAC3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIInChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27)
InChIKeyKFQWHXCKZQIVTI-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.35
Rot. Bonds6

About 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile

3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile (PubChem CID 71728185) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
PubChem CID71728185
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIInChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27)
InChIKeyKFQWHXCKZQIVTI-UHFFFAOYSA-N
XLogP2.35
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile (CID 71728185) is 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile is N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1.
What is the InChIKey of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The InChIKey is KFQWHXCKZQIVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27).
What are the key properties of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 71728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).