2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

C8H8ClN5O2 — CID 114582755

IUPAC2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H8ClN5O2/c9-7-6(11)8(16)14(4-13-7)3-5(15)12-2-1-10/h4H,2-3,11H2,(H,12,15)
InChIKeyXWTKJVBXQMWUNQ-UHFFFAOYSA-N
MW241.64 g/mol
LogP-0.88
Rot. Bonds3

About 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide

2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 114582755) has the molecular formula C8H8ClN5O2 and a molecular weight of 241.64 g/mol. Its IUPAC name is 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
PubChem CID114582755
Molecular FormulaC8H8ClN5O2
Molecular Weight241.64 g/mol
Exact Mass241.04
IUPAC Name2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H8ClN5O2/c9-7-6(11)8(16)14(4-13-7)3-5(15)12-2-1-10/h4H,2-3,11H2,(H,12,15)
InChIKeyXWTKJVBXQMWUNQ-UHFFFAOYSA-N
XLogP-0.88
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (CID 114582755) is 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)Cn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is XWTKJVBXQMWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O2/c9-7-6(11)8(16)14(4-13-7)3-5(15)12-2-1-10/h4H,2-3,11H2,(H,12,15).
What are the key properties of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 241.64 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 114582755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).