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'}

Analyze 3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-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

Related Compounds

5-iodo-1,3-bis(2-methylpropyl)pyrimidine-2,4(1H,3H)-dione
CID 1126115
5-Fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione
CID 170533489
3-(2-Fluoroethyl)-5-iodo-1-propylpyrimidine-2,4-dione
CID 80696921
1-Ethyl-3-(3-fluoropropyl)-5-iodopyrimidine-2,4-dione
CID 81110349
3-(3-Fluoropropyl)-5-iodo-1-propylpyrimidine-2,4-dione
CID 81110449
3-(3-Fluoropropyl)-5-iodo-1-methylpyrimidine-2,4-dione
CID 81110881
1-Ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 113327567
5-Iodo-1-propyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 113327568
5-Iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 115519714
5-Tert-butyl-1,3-dimethylpyrimidine-2,4-dione
CID 58186477
1,3-Bis(3-methylbutyl)pyrimidine-2,4-dione
CID 142239865
3-Tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione
CID 166713131

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).