4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile

C11H8N4O — CID 10751010

IUPAC4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
InChIKeyBBNOJNASJQRRSH-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.39
Rot. Bonds2

About 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile

4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (PubChem CID 10751010) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
PubChem CID10751010
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
InChIKeyBBNOJNASJQRRSH-UHFFFAOYSA-N
XLogP1.39
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (CID 10751010) is 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is BBNOJNASJQRRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 10751010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).