ethyl 2-iodo-4-methylpyrimidine-5-carboxylate

C8H9IN2O2 — CID 89308178

IUPACethyl 2-iodo-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(I)nc1C
InChIInChI=1S/C8H9IN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
InChIKeyQRVKAVSCRKDYAW-UHFFFAOYSA-N
MW292.08 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-iodo-4-methylpyrimidine-5-carboxylate

ethyl 2-iodo-4-methylpyrimidine-5-carboxylate (PubChem CID 89308178) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is ethyl 2-iodo-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodo-4-methylpyrimidine-5-carboxylate
PubChem CID89308178
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Nameethyl 2-iodo-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(I)nc1C
InChIInChI=1S/C8H9IN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
InChIKeyQRVKAVSCRKDYAW-UHFFFAOYSA-N
XLogP1.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 2-(2-amino-2-oxoethyl)-4-methylpyrimidine-5-carboxylate
CID 102972424
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538
ethyl 2-(2-methoxypropyl)-4-methylpyrimidine-5-carboxylate
CID 102972537
ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate
CID 140943598
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-methyl-2-(2-methylpyrimidin-4-yl)pyrimidine-5-carboxylate
CID 102972483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-iodo-4-methylpyrimidine-5-carboxylate (CID 89308178) is ethyl 2-iodo-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-iodo-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-iodo-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(I)nc1C.
What is the InChIKey of ethyl 2-iodo-4-methylpyrimidine-5-carboxylate?
The InChIKey is QRVKAVSCRKDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-iodo-4-methylpyrimidine-5-carboxylate?
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate has a molecular weight of 292.08 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 89308178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).