2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

C9H8ClN3O2 — CID 114582322

IUPAC2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H8ClN3O2/c1-2-3-11-8(14)5-13-6-12-7(10)4-9(13)15/h1,4,6H,3,5H2,(H,11,14)
InChIKeyUTMQQCGMAOZPFT-UHFFFAOYSA-N
MW225.64 g/mol
LogP-0.35
Rot. Bonds3

About 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (PubChem CID 114582322) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
PubChem CID114582322
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C9H8ClN3O2/c1-2-3-11-8(14)5-13-6-12-7(10)4-9(13)15/h1,4,6H,3,5H2,(H,11,14)
InChIKeyUTMQQCGMAOZPFT-UHFFFAOYSA-N
XLogP-0.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chloro-6-oxopyrimidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 114582039
2-(4-chloro-6-oxopyrimidin-1-yl)-N,N-dimethylacetamide
CID 114582367
6-chloro-3-(2-chloroprop-2-enyl)pyrimidin-4-one
CID 114582152
6-chloro-3-(4-hydroxybutyl)pyrimidin-4-one
CID 114582214
6-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyridine-3-carboxylic acid
CID 29276110
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
CID 114585387
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
6-chloro-3-(4-methoxybutyl)pyrimidin-4-one
CID 114582170
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
CID 78908191
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
N-(2-methyl-4-oxopentan-3-yl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 62023206
2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-prop-2-ynylacetamide
CID 114396762

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (CID 114582322) is 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is UTMQQCGMAOZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-3-11-8(14)5-13-6-12-7(10)4-9(13)15/h1,4,6H,3,5H2,(H,11,14).
What are the key properties of 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 225.64 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 114582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).