5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione

C12H19IN2O3 — CID 79785340

IUPAC5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione
SMILESCC(C)CCOCCn1c(=O)c(I)cn(C)c1=O
InChIInChI=1S/C12H19IN2O3/c1-9(2)4-6-18-7-5-15-11(16)10(13)8-14(3)12(15)17/h8-9H,4-7H2,1-3H3
InChIKeyITQPIMCGQZDOPL-UHFFFAOYSA-N
MW366.20 g/mol
LogP1.21
Rot. Bonds6

About 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione

5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 79785340) has the molecular formula C12H19IN2O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione
PubChem CID79785340
Molecular FormulaC12H19IN2O3
Molecular Weight366.20 g/mol
Exact Mass366.04
IUPAC Name5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione
SMILESCC(C)CCOCCn1c(=O)c(I)cn(C)c1=O
InChIInChI=1S/C12H19IN2O3/c1-9(2)4-6-18-7-5-15-11(16)10(13)8-14(3)12(15)17/h8-9H,4-7H2,1-3H3
InChIKeyITQPIMCGQZDOPL-UHFFFAOYSA-N
XLogP1.21
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione (CID 79785340) is 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione is CC(C)CCOCCn1c(=O)c(I)cn(C)c1=O.
What is the InChIKey of 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is ITQPIMCGQZDOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O3/c1-9(2)4-6-18-7-5-15-11(16)10(13)8-14(3)12(15)17/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione?
5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 366.20 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 79785340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).