iodo 2-methylpyrimidine-5-carboxylate

C6H5IN2O2 — CID 147193556

IUPACiodo 2-methylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OI)cn1
InChIInChI=1S/C6H5IN2O2/c1-4-8-2-5(3-9-4)6(10)11-7/h2-3H,1H3
InChIKeyCBXJGTSMLLJLMC-UHFFFAOYSA-N
MW264.02 g/mol
LogP1.29
Rot. Bonds1

About iodo 2-methylpyrimidine-5-carboxylate

iodo 2-methylpyrimidine-5-carboxylate (PubChem CID 147193556) has the molecular formula C6H5IN2O2 and a molecular weight of 264.02 g/mol. Its IUPAC name is iodo 2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameiodo 2-methylpyrimidine-5-carboxylate
PubChem CID147193556
Molecular FormulaC6H5IN2O2
Molecular Weight264.02 g/mol
Exact Mass263.94
IUPAC Nameiodo 2-methylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OI)cn1
InChIInChI=1S/C6H5IN2O2/c1-4-8-2-5(3-9-4)6(10)11-7/h2-3H,1H3
InChIKeyCBXJGTSMLLJLMC-UHFFFAOYSA-N
XLogP1.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.02
LogP ≤ 51.29
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

iodo 4-methylbenzoate;methanamine
CID 142260547
2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone
CID 57220184
2-amino-1-(2-methylpyrimidin-5-yl)ethanone
CID 82594840
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
4-(methylamino)-1-(2-methylpyrimidin-5-yl)butan-1-one
CID 83818309
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal
CID 146590347
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
CID 163721001
CID 163721001
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134

Frequently Asked Questions

What is the IUPAC name of iodo 2-methylpyrimidine-5-carboxylate?
The IUPAC name of iodo 2-methylpyrimidine-5-carboxylate (CID 147193556) is iodo 2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for iodo 2-methylpyrimidine-5-carboxylate?
The canonical SMILES for iodo 2-methylpyrimidine-5-carboxylate is Cc1ncc(C(=O)OI)cn1.
What is the InChIKey of iodo 2-methylpyrimidine-5-carboxylate?
The InChIKey is CBXJGTSMLLJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O2/c1-4-8-2-5(3-9-4)6(10)11-7/h2-3H,1H3.
What are the key properties of iodo 2-methylpyrimidine-5-carboxylate?
iodo 2-methylpyrimidine-5-carboxylate has a molecular weight of 264.02 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 147193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).