5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione

C16H27IN2O2 — CID 79781251

IUPAC5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione
SMILESCCCCCCCCCn1c(=O)c(I)cn(CCC)c1=O
InChIInChI=1S/C16H27IN2O2/c1-3-5-6-7-8-9-10-12-19-15(20)14(17)13-18(11-4-2)16(19)21/h13H,3-12H2,1-2H3
InChIKeySJUYKYRWZBQWPB-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.78
Rot. Bonds10

About 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione

5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione (PubChem CID 79781251) has the molecular formula C16H27IN2O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione
PubChem CID79781251
Molecular FormulaC16H27IN2O2
Molecular Weight406.31 g/mol
Exact Mass406.11
IUPAC Name5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione
SMILESCCCCCCCCCn1c(=O)c(I)cn(CCC)c1=O
InChIInChI=1S/C16H27IN2O2/c1-3-5-6-7-8-9-10-12-19-15(20)14(17)13-18(11-4-2)16(19)21/h13H,3-12H2,1-2H3
InChIKeySJUYKYRWZBQWPB-UHFFFAOYSA-N
XLogP3.78
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione (CID 79781251) is 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione is CCCCCCCCCn1c(=O)c(I)cn(CCC)c1=O.
What is the InChIKey of 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione?
The InChIKey is SJUYKYRWZBQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN2O2/c1-3-5-6-7-8-9-10-12-19-15(20)14(17)13-18(11-4-2)16(19)21/h13H,3-12H2,1-2H3.
What are the key properties of 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione?
5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione has a molecular weight of 406.31 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 79781251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).