iodomethyl 5-methylpyrimidine-2-carboxylate

C7H7IN2O2 — CID 171833423

IUPACiodomethyl 5-methylpyrimidine-2-carboxylate
SMILESCc1cnc(C(=O)OCI)nc1
InChIInChI=1S/C7H7IN2O2/c1-5-2-9-6(10-3-5)7(11)12-4-8/h2-3H,4H2,1H3
InChIKeyLWNNNCWHMKJCNX-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.33
Rot. Bonds2

About iodomethyl 5-methylpyrimidine-2-carboxylate

iodomethyl 5-methylpyrimidine-2-carboxylate (PubChem CID 171833423) has the molecular formula C7H7IN2O2 and a molecular weight of 278.05 g/mol. Its IUPAC name is iodomethyl 5-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nameiodomethyl 5-methylpyrimidine-2-carboxylate
PubChem CID171833423
Molecular FormulaC7H7IN2O2
Molecular Weight278.05 g/mol
Exact Mass277.96
IUPAC Nameiodomethyl 5-methylpyrimidine-2-carboxylate
SMILESCc1cnc(C(=O)OCI)nc1
InChIInChI=1S/C7H7IN2O2/c1-5-2-9-6(10-3-5)7(11)12-4-8/h2-3H,4H2,1H3
InChIKeyLWNNNCWHMKJCNX-UHFFFAOYSA-N
XLogP1.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodomethyl 5-methylpyrimidine-2-carboxylate?
The IUPAC name of iodomethyl 5-methylpyrimidine-2-carboxylate (CID 171833423) is iodomethyl 5-methylpyrimidine-2-carboxylate.
What is the SMILES notation for iodomethyl 5-methylpyrimidine-2-carboxylate?
The canonical SMILES for iodomethyl 5-methylpyrimidine-2-carboxylate is Cc1cnc(C(=O)OCI)nc1.
What is the InChIKey of iodomethyl 5-methylpyrimidine-2-carboxylate?
The InChIKey is LWNNNCWHMKJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O2/c1-5-2-9-6(10-3-5)7(11)12-4-8/h2-3H,4H2,1H3.
What are the key properties of iodomethyl 5-methylpyrimidine-2-carboxylate?
iodomethyl 5-methylpyrimidine-2-carboxylate has a molecular weight of 278.05 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 5-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 171833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).