1-heptyl-5-iodopyrimidine-2,4-dione

C11H17IN2O2 — CID 79784694

IUPAC1-heptyl-5-iodopyrimidine-2,4-dione
SMILESCCCCCCCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-14-8-9(12)10(15)13-11(14)16/h8H,2-7H2,1H3,(H,13,15,16)
InChIKeyNYDYYXGGBXXALD-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.11
Rot. Bonds6

About 1-heptyl-5-iodopyrimidine-2,4-dione

1-heptyl-5-iodopyrimidine-2,4-dione (PubChem CID 79784694) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 1-heptyl-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-heptyl-5-iodopyrimidine-2,4-dione
PubChem CID79784694
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name1-heptyl-5-iodopyrimidine-2,4-dione
SMILESCCCCCCCn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-14-8-9(12)10(15)13-11(14)16/h8H,2-7H2,1H3,(H,13,15,16)
InChIKeyNYDYYXGGBXXALD-UHFFFAOYSA-N
XLogP2.11
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-heptyl-5-iodopyrimidine-2,4-dione 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 1-heptyl-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-heptyl-5-iodopyrimidine-2,4-dione (CID 79784694) is 1-heptyl-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-heptyl-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-heptyl-5-iodopyrimidine-2,4-dione is CCCCCCCn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 1-heptyl-5-iodopyrimidine-2,4-dione?
The InChIKey is NYDYYXGGBXXALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-14-8-9(12)10(15)13-11(14)16/h8H,2-7H2,1H3,(H,13,15,16).
What are the key properties of 1-heptyl-5-iodopyrimidine-2,4-dione?
1-heptyl-5-iodopyrimidine-2,4-dione has a molecular weight of 336.17 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 79784694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).