3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile

C23H17N5O — CID 171485694

IUPAC3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccn(Cc4ccccc4)c(=O)c3)nc(N)n2)c1
InChIInChI=1S/C23H17N5O/c24-14-17-7-4-8-18(11-17)20-13-21(27-23(25)26-20)19-9-10-28(22(29)12-19)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,25,26,27)
InChIKeyWBPONLNAQHNSFB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.47
Rot. Bonds4

About 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile

3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile (PubChem CID 171485694) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile
PubChem CID171485694
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccn(Cc4ccccc4)c(=O)c3)nc(N)n2)c1
InChIInChI=1S/C23H17N5O/c24-14-17-7-4-8-18(11-17)20-13-21(27-23(25)26-20)19-9-10-28(22(29)12-19)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,25,26,27)
InChIKeyWBPONLNAQHNSFB-UHFFFAOYSA-N
XLogP3.47
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile (CID 171485694) is 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccn(Cc4ccccc4)c(=O)c3)nc(N)n2)c1.
What is the InChIKey of 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is WBPONLNAQHNSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c24-14-17-7-4-8-18(11-17)20-13-21(27-23(25)26-20)19-9-10-28(22(29)12-19)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,25,26,27).
What are the key properties of 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(1-benzyl-2-oxo-4-pyridinyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 171485694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).