2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile

C6H7N5O — CID 137197395

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile
SMILESN#CCNc1c(N)nc[nH]c1=O
InChIInChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12)
InChIKeyYFXWNOQDWJZACS-UHFFFAOYSA-N
MW165.16 g/mol
LogP-0.71
Rot. Bonds2

About 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile

2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile (PubChem CID 137197395) has the molecular formula C6H7N5O and a molecular weight of 165.16 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile
PubChem CID137197395
Molecular FormulaC6H7N5O
Molecular Weight165.16 g/mol
Exact Mass165.07
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile
SMILESN#CCNc1c(N)nc[nH]c1=O
InChIInChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12)
InChIKeyYFXWNOQDWJZACS-UHFFFAOYSA-N
XLogP-0.71
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile (CID 137197395) is 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile is N#CCNc1c(N)nc[nH]c1=O.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile?
The InChIKey is YFXWNOQDWJZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile?
2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile has a molecular weight of 165.16 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetonitrile is sourced from PubChem (CID 137197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).