N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide

C6H5ClN4O4 — CID 135445884

IUPACN-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide
SMILESCC(=O)Nc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H5ClN4O4/c1-2(12)8-6-9-4(7)3(11(14)15)5(13)10-6/h1H3,(H2,8,9,10,12,13)
InChIKeyYBOCORODVPIHME-UHFFFAOYSA-N
MW232.58 g/mol
LogP0.29
Rot. Bonds2

About N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide

N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide (PubChem CID 135445884) has the molecular formula C6H5ClN4O4 and a molecular weight of 232.58 g/mol. Its IUPAC name is N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide
PubChem CID135445884
Molecular FormulaC6H5ClN4O4
Molecular Weight232.58 g/mol
Exact Mass232.00
IUPAC NameN-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide
SMILESCC(=O)Nc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H5ClN4O4/c1-2(12)8-6-9-4(7)3(11(14)15)5(13)10-6/h1H3,(H2,8,9,10,12,13)
InChIKeyYBOCORODVPIHME-UHFFFAOYSA-N
XLogP0.29
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide?
The IUPAC name of N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide (CID 135445884) is N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide?
The canonical SMILES for N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide is CC(=O)Nc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide?
The InChIKey is YBOCORODVPIHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O4/c1-2(12)8-6-9-4(7)3(11(14)15)5(13)10-6/h1H3,(H2,8,9,10,12,13).
What are the key properties of N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide?
N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide has a molecular weight of 232.58 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-nitro-6-oxo-1H-pyrimidin-2-yl)acetamide is sourced from PubChem (CID 135445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).