ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate

C9H11IN2O3 — CID 66340203

IUPACethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-3-15-7(13)4-12-5-11-6(2)8(10)9(12)14/h5H,3-4H2,1-2H3
InChIKeyGVQQDOIVJWLGFT-UHFFFAOYSA-N
MW322.10 g/mol
LogP0.72
Rot. Bonds3

About ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate

ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 66340203) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
PubChem CID66340203
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Nameethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-3-15-7(13)4-12-5-11-6(2)8(10)9(12)14/h5H,3-4H2,1-2H3
InChIKeyGVQQDOIVJWLGFT-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66340856
3-(2-ethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341772
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340012
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66339790
3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340015
3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342903
3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337
5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one
CID 66339795
3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342676
5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one
CID 103072663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate (CID 66340203) is ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is GVQQDOIVJWLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-3-15-7(13)4-12-5-11-6(2)8(10)9(12)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 322.10 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66340203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).