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

C9H9ClN4O2 — CID 114581884

IUPAC2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCc1nc(Cl)cc(=O)n1CC(=O)NCC#N
InChIInChI=1S/C9H9ClN4O2/c1-6-13-7(10)4-9(16)14(6)5-8(15)12-3-2-11/h4H,3,5H2,1H3,(H,12,15)
InChIKeyCQEMRKQLGUHHSL-UHFFFAOYSA-N
MW240.65 g/mol
LogP-0.16
Rot. Bonds3

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

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 114581884) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
PubChem CID114581884
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCc1nc(Cl)cc(=O)n1CC(=O)NCC#N
InChIInChI=1S/C9H9ClN4O2/c1-6-13-7(10)4-9(16)14(6)5-8(15)12-3-2-11/h4H,3,5H2,1H3,(H,12,15)
InChIKeyCQEMRKQLGUHHSL-UHFFFAOYSA-N
XLogP-0.16
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604180
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604521
N-(cyanomethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66341148
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 113604166
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 113604177
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604185
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 113604190
N-butan-2-yl-2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 113604489
N-tert-butyl-2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 113604526
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604530
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604534
2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide
CID 113604560

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (CID 114581884) is 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is Cc1nc(Cl)cc(=O)n1CC(=O)NCC#N.
What is the InChIKey of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is CQEMRKQLGUHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-6-13-7(10)4-9(16)14(6)5-8(15)12-3-2-11/h4H,3,5H2,1H3,(H,12,15).
What are the key properties of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 240.65 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 114581884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).