3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one

C11H17IN2O — CID 66341336

IUPAC3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC(C)(C)C)c(=O)c1I
InChIInChI=1S/C11H17IN2O/c1-8-9(12)10(15)14(7-13-8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyPQNOWUOODQCZFM-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.59
Rot. Bonds2

About 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one

3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341336) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341336
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC(C)(C)C)c(=O)c1I
InChIInChI=1S/C11H17IN2O/c1-8-9(12)10(15)14(7-13-8)6-5-11(2,3)4/h7H,5-6H2,1-4H3
InChIKeyPQNOWUOODQCZFM-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341796
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
CID 66341116
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
5-iodo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061181
3-(2-ethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341772
5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
CID 66341783
3-(2-imidazol-1-ylethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340223
3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66339790
5-iodo-3,6-dimethylpyrimidin-4-one
CID 66342888
3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337
3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341580

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one (CID 66341336) is 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCC(C)(C)C)c(=O)c1I.
What is the InChIKey of 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is PQNOWUOODQCZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-8-9(12)10(15)14(7-13-8)6-5-11(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one?
3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 320.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).