3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione

C13H21IN2O2 — CID 79787175

IUPAC3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(CCC(C)(C)C)c1=O
InChIInChI=1S/C13H21IN2O2/c1-5-7-15-9-10(14)11(17)16(12(15)18)8-6-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyZWMWWYPXMNONHK-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.46
Rot. Bonds4

About 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione

3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione (PubChem CID 79787175) has the molecular formula C13H21IN2O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione
PubChem CID79787175
Molecular FormulaC13H21IN2O2
Molecular Weight364.23 g/mol
Exact Mass364.06
IUPAC Name3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(CCC(C)(C)C)c1=O
InChIInChI=1S/C13H21IN2O2/c1-5-7-15-9-10(14)11(17)16(12(15)18)8-6-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyZWMWWYPXMNONHK-UHFFFAOYSA-N
XLogP2.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione (CID 79787175) is 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione is CCCn1cc(I)c(=O)n(CCC(C)(C)C)c1=O.
What is the InChIKey of 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione?
The InChIKey is ZWMWWYPXMNONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O2/c1-5-7-15-9-10(14)11(17)16(12(15)18)8-6-13(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione?
3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione has a molecular weight of 364.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 79787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).