ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate

C9H11IN2O4 — CID 44631776

IUPACethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(I)nc(OC)nc1OC
InChIInChI=1S/C9H11IN2O4/c1-4-16-8(13)5-6(10)11-9(15-3)12-7(5)14-2/h4H2,1-3H3
InChIKeyWDWKLPOTCJDJND-UHFFFAOYSA-N
MW338.10 g/mol
LogP1.28
Rot. Bonds4

About ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate

ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate (PubChem CID 44631776) has the molecular formula C9H11IN2O4 and a molecular weight of 338.10 g/mol. Its IUPAC name is ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate
PubChem CID44631776
Molecular FormulaC9H11IN2O4
Molecular Weight338.10 g/mol
Exact Mass337.98
IUPAC Nameethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(I)nc(OC)nc1OC
InChIInChI=1S/C9H11IN2O4/c1-4-16-8(13)5-6(10)11-9(15-3)12-7(5)14-2/h4H2,1-3H3
InChIKeyWDWKLPOTCJDJND-UHFFFAOYSA-N
XLogP1.28
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate (CID 44631776) is ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate is CCOC(=O)c1c(I)nc(OC)nc1OC.
What is the InChIKey of ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate?
The InChIKey is WDWKLPOTCJDJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4/c1-4-16-8(13)5-6(10)11-9(15-3)12-7(5)14-2/h4H2,1-3H3.
What are the key properties of ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate?
ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate has a molecular weight of 338.10 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2,6-dimethoxypyrimidine-5-carboxylate is sourced from PubChem (CID 44631776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).