3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile

C7H8N4O — CID 91508199

IUPAC3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile
SMILESN#CCCn1c(N)ccnc1=O
InChIInChI=1S/C7H8N4O/c8-3-1-5-11-6(9)2-4-10-7(11)12/h2,4H,1,5,9H2
InChIKeyBGFVIJNQSRUKIJ-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.26
Rot. Bonds2

About 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile

3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile (PubChem CID 91508199) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile
PubChem CID91508199
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile
SMILESN#CCCn1c(N)ccnc1=O
InChIInChI=1S/C7H8N4O/c8-3-1-5-11-6(9)2-4-10-7(11)12/h2,4H,1,5,9H2
InChIKeyBGFVIJNQSRUKIJ-UHFFFAOYSA-N
XLogP-0.26
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile (CID 91508199) is 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile is N#CCCn1c(N)ccnc1=O.
What is the InChIKey of 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile?
The InChIKey is BGFVIJNQSRUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c8-3-1-5-11-6(9)2-4-10-7(11)12/h2,4H,1,5,9H2.
What are the key properties of 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile?
3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile has a molecular weight of 164.17 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-oxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 91508199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).