3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal

C8H9IN2O2 — CID 66341116

IUPAC3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
SMILESCc1ncn(CCC=O)c(=O)c1I
InChIInChI=1S/C8H9IN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h4-5H,2-3H2,1H3
InChIKeyQJAKAWSBTQODQP-UHFFFAOYSA-N
MW292.08 g/mol
LogP0.75
Rot. Bonds3

About 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal

3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal (PubChem CID 66341116) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
PubChem CID66341116
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
SMILESCc1ncn(CCC=O)c(=O)c1I
InChIInChI=1S/C8H9IN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h4-5H,2-3H2,1H3
InChIKeyQJAKAWSBTQODQP-UHFFFAOYSA-N
XLogP0.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
3-(2-ethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341772
3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341336
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
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-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341580
3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66339790
3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341796
5-iodo-3,6-dimethylpyrimidin-4-one
CID 66342888
3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337
5-iodo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061181

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal (CID 66341116) is 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal is Cc1ncn(CCC=O)c(=O)c1I.
What is the InChIKey of 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal?
The InChIKey is QJAKAWSBTQODQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h4-5H,2-3H2,1H3.
What are the key properties of 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal?
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal has a molecular weight of 292.08 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal is sourced from PubChem (CID 66341116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).