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

C8H6ClN5O — CID 136970692

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H6ClN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,3-4H2,(H,12,13,15)
InChIKeyJSYJKWRQMCRRPR-UHFFFAOYSA-N
MW223.62 g/mol
LogP0.28
Rot. Bonds3

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

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 136970692) has the molecular formula C8H6ClN5O and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID136970692
Molecular FormulaC8H6ClN5O
Molecular Weight223.62 g/mol
Exact Mass223.03
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H6ClN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,3-4H2,(H,12,13,15)
InChIKeyJSYJKWRQMCRRPR-UHFFFAOYSA-N
XLogP0.28
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 50.28
H-Bond Donors ≤ 51
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-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (CID 136970692) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is JSYJKWRQMCRRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O/c9-6-7(12-5-13-8(6)15)14(3-1-10)4-2-11/h5H,3-4H2,(H,12,13,15).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 223.62 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 136970692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).