tert-butyl 4-iodopyrimidine-2-carboxylate

C9H11IN2O2 — CID 133058784

IUPACtert-butyl 4-iodopyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nccc(I)n1
InChIInChI=1S/C9H11IN2O2/c1-9(2,3)14-8(13)7-11-5-4-6(10)12-7/h4-5H,1-3H3
InChIKeyQSMPYNBHXDRZDT-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.04
Rot. Bonds1

About tert-butyl 4-iodopyrimidine-2-carboxylate

tert-butyl 4-iodopyrimidine-2-carboxylate (PubChem CID 133058784) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is tert-butyl 4-iodopyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodopyrimidine-2-carboxylate
PubChem CID133058784
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Nametert-butyl 4-iodopyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nccc(I)n1
InChIInChI=1S/C9H11IN2O2/c1-9(2,3)14-8(13)7-11-5-4-6(10)12-7/h4-5H,1-3H3
InChIKeyQSMPYNBHXDRZDT-UHFFFAOYSA-N
XLogP2.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodopyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 4-iodopyrimidine-2-carboxylate (CID 133058784) is tert-butyl 4-iodopyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-iodopyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-iodopyrimidine-2-carboxylate is CC(C)(C)OC(=O)c1nccc(I)n1.
What is the InChIKey of tert-butyl 4-iodopyrimidine-2-carboxylate?
The InChIKey is QSMPYNBHXDRZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-9(2,3)14-8(13)7-11-5-4-6(10)12-7/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-iodopyrimidine-2-carboxylate?
tert-butyl 4-iodopyrimidine-2-carboxylate has a molecular weight of 306.10 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodopyrimidine-2-carboxylate is sourced from PubChem (CID 133058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).