4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile

C11H8N4O2 — CID 71316163

IUPAC4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2n[13c](O)[13cH][13c](=O)[nH]2)cc1
InChIInChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)/i5+1,9+1,10+1
InChIKeyHJFLUKUOXWTIBQ-CWIKHUNQSA-N
MW231.19 g/mol
LogP1.09
Rot. Bonds2

About 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile

4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile (PubChem CID 71316163) has the molecular formula C11H8N4O2 and a molecular weight of 231.19 g/mol. Its IUPAC name is 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
PubChem CID71316163
Molecular FormulaC11H8N4O2
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Name4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2n[13c](O)[13cH][13c](=O)[nH]2)cc1
InChIInChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)/i5+1,9+1,10+1
InChIKeyHJFLUKUOXWTIBQ-CWIKHUNQSA-N
XLogP1.09
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile (CID 71316163) is 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2n[13c](O)[13cH][13c](=O)[nH]2)cc1.
What is the InChIKey of 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is HJFLUKUOXWTIBQ-CWIKHUNQSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)/i5+1,9+1,10+1.
What are the key properties of 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile?
4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 231.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 71316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).