methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate

C9H11IN2O3 — CID 66309485

IUPACmethyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-15-8(13)3-2-4-12-6-11-5-7(10)9(12)14/h5-6H,2-4H2,1H3
InChIKeyCUUCXOYMTAKCIS-UHFFFAOYSA-N
MW322.10 g/mol
LogP0.80
Rot. Bonds4

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

methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate (PubChem CID 66309485) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate
PubChem CID66309485
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Namemethyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-15-8(13)3-2-4-12-6-11-5-7(10)9(12)14/h5-6H,2-4H2,1H3
InChIKeyCUUCXOYMTAKCIS-UHFFFAOYSA-N
XLogP0.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate (CID 66309485) is methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate is COC(=O)CCCn1cncc(I)c1=O.
What is the InChIKey of methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate?
The InChIKey is CUUCXOYMTAKCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-15-8(13)3-2-4-12-6-11-5-7(10)9(12)14/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate?
methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate has a molecular weight of 322.10 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-iodo-6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 66309485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).