5-[(1S)-1-iodoethyl]pyrimidine

C6H7IN2 — CID 89189906

IUPAC5-[(1S)-1-iodoethyl]pyrimidine
SMILESC[C@H](I)c1cncnc1
InChIInChI=1S/C6H7IN2/c1-5(7)6-2-8-4-9-3-6/h2-5H,1H3/t5-/m0/s1
InChIKeyAERLTTVHGZUHFL-YFKPBYRVSA-N
MW234.04 g/mol
LogP1.97
Rot. Bonds1

About 5-[(1S)-1-iodoethyl]pyrimidine

5-[(1S)-1-iodoethyl]pyrimidine (PubChem CID 89189906) has the molecular formula C6H7IN2 and a molecular weight of 234.04 g/mol. Its IUPAC name is 5-[(1S)-1-iodoethyl]pyrimidine.

Molecular Properties

Compound Name5-[(1S)-1-iodoethyl]pyrimidine
PubChem CID89189906
Molecular FormulaC6H7IN2
Molecular Weight234.04 g/mol
Exact Mass233.97
IUPAC Name5-[(1S)-1-iodoethyl]pyrimidine
SMILESC[C@H](I)c1cncnc1
InChIInChI=1S/C6H7IN2/c1-5(7)6-2-8-4-9-3-6/h2-5H,1H3/t5-/m0/s1
InChIKeyAERLTTVHGZUHFL-YFKPBYRVSA-N
XLogP1.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(1S)-1-iodoethyl]pyrimidine?
The IUPAC name of 5-[(1S)-1-iodoethyl]pyrimidine (CID 89189906) is 5-[(1S)-1-iodoethyl]pyrimidine.
What is the SMILES notation for 5-[(1S)-1-iodoethyl]pyrimidine?
The canonical SMILES for 5-[(1S)-1-iodoethyl]pyrimidine is C[C@H](I)c1cncnc1.
What is the InChIKey of 5-[(1S)-1-iodoethyl]pyrimidine?
The InChIKey is AERLTTVHGZUHFL-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H7IN2/c1-5(7)6-2-8-4-9-3-6/h2-5H,1H3/t5-/m0/s1.
What are the key properties of 5-[(1S)-1-iodoethyl]pyrimidine?
5-[(1S)-1-iodoethyl]pyrimidine has a molecular weight of 234.04 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-iodoethyl]pyrimidine is sourced from PubChem (CID 89189906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).