N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide

C10H11IN4O2 — CID 66342488

IUPACN-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ncc(I)c(=O)n1CC(=O)NCCC#N
InChIInChI=1S/C10H11IN4O2/c1-7-14-5-8(11)10(17)15(7)6-9(16)13-4-2-3-12/h5H,2,4,6H2,1H3,(H,13,16)
InChIKeyUVRRFHDSSXNGSW-UHFFFAOYSA-N
MW346.13 g/mol
LogP0.19
Rot. Bonds4

About N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide

N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide (PubChem CID 66342488) has the molecular formula C10H11IN4O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
PubChem CID66342488
Molecular FormulaC10H11IN4O2
Molecular Weight346.13 g/mol
Exact Mass345.99
IUPAC NameN-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide
SMILESCc1ncc(I)c(=O)n1CC(=O)NCCC#N
InChIInChI=1S/C10H11IN4O2/c1-7-14-5-8(11)10(17)15(7)6-9(16)13-4-2-3-12/h5H,2,4,6H2,1H3,(H,13,16)
InChIKeyUVRRFHDSSXNGSW-UHFFFAOYSA-N
XLogP0.19
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-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-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide (CID 66342488) is N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide is Cc1ncc(I)c(=O)n1CC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide?
The InChIKey is UVRRFHDSSXNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2/c1-7-14-5-8(11)10(17)15(7)6-9(16)13-4-2-3-12/h5H,2,4,6H2,1H3,(H,13,16).
What are the key properties of N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide?
N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 346.13 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 66342488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).