3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione

C9H13IN2O2 — CID 619938

IUPAC3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C(C)(C)C)c(=O)c1I
InChIInChI=1S/C9H13IN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
InChIKeyPJRWZLYDMBECTI-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.20
Rot. Bonds

About 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione

3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 619938) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID619938
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(C(C)(C)C)c(=O)c1I
InChIInChI=1S/C9H13IN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
InChIKeyPJRWZLYDMBECTI-UHFFFAOYSA-N
XLogP1.20
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione (CID 619938) is 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1I.
What is the InChIKey of 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is PJRWZLYDMBECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14).
What are the key properties of 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione?
3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 308.12 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-iodo-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 619938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).