ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate

C10H13IN2O3 — CID 66341133

IUPACethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C10H13IN2O3/c1-3-16-9(14)4-5-13-7(2)12-6-8(11)10(13)15/h6H,3-5H2,1-2H3
InChIKeyHGDDZKUOGWYMEF-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.11
Rot. Bonds4

About ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate

ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66341133) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID66341133
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Nameethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C10H13IN2O3/c1-3-16-9(14)4-5-13-7(2)12-6-8(11)10(13)15/h6H,3-5H2,1-2H3
InChIKeyHGDDZKUOGWYMEF-UHFFFAOYSA-N
XLogP1.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.11
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 ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate (CID 66341133) is ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1c(C)ncc(I)c1=O.
What is the InChIKey of ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is HGDDZKUOGWYMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-3-16-9(14)4-5-13-7(2)12-6-8(11)10(13)15/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate?
ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 336.13 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66341133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).