propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate

C9H11IN2O3 — CID 66309694

IUPACpropan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3
InChIKeyYYNBOJLPUBWVNS-UHFFFAOYSA-N
MW322.10 g/mol
LogP0.80
Rot. Bonds3

About propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate

propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66309694) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
PubChem CID66309694
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Namepropan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3
InChIKeyYYNBOJLPUBWVNS-UHFFFAOYSA-N
XLogP0.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate (CID 66309694) is propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate is CC(C)OC(=O)Cn1cncc(I)c1=O.
What is the InChIKey of propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is YYNBOJLPUBWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3.
What are the key properties of propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 322.10 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-iodo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).