5-iodo-2-(3-methylbutoxy)pyrimidine

C9H13IN2O — CID 116649142

IUPAC5-iodo-2-(3-methylbutoxy)pyrimidine
SMILESCC(C)CCOc1ncc(I)cn1
InChIInChI=1S/C9H13IN2O/c1-7(2)3-4-13-9-11-5-8(10)6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJWRDQRLRFQCTSU-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.51
Rot. Bonds4

About 5-iodo-2-(3-methylbutoxy)pyrimidine

5-iodo-2-(3-methylbutoxy)pyrimidine (PubChem CID 116649142) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 5-iodo-2-(3-methylbutoxy)pyrimidine.

Molecular Properties

Compound Name5-iodo-2-(3-methylbutoxy)pyrimidine
PubChem CID116649142
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name5-iodo-2-(3-methylbutoxy)pyrimidine
SMILESCC(C)CCOc1ncc(I)cn1
InChIInChI=1S/C9H13IN2O/c1-7(2)3-4-13-9-11-5-8(10)6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJWRDQRLRFQCTSU-UHFFFAOYSA-N
XLogP2.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-methylbutoxy)pyrimidine?
The IUPAC name of 5-iodo-2-(3-methylbutoxy)pyrimidine (CID 116649142) is 5-iodo-2-(3-methylbutoxy)pyrimidine.
What is the SMILES notation for 5-iodo-2-(3-methylbutoxy)pyrimidine?
The canonical SMILES for 5-iodo-2-(3-methylbutoxy)pyrimidine is CC(C)CCOc1ncc(I)cn1.
What is the InChIKey of 5-iodo-2-(3-methylbutoxy)pyrimidine?
The InChIKey is JWRDQRLRFQCTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-7(2)3-4-13-9-11-5-8(10)6-12-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-iodo-2-(3-methylbutoxy)pyrimidine?
5-iodo-2-(3-methylbutoxy)pyrimidine has a molecular weight of 292.12 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylbutoxy)pyrimidine is sourced from PubChem (CID 116649142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).