(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate

C13H19IN4O2 — CID 175445411

IUPAC(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate
SMILESCC(C)(C)c1nc(OC(=O)N2CCNCC2)ncc1I
InChIInChI=1S/C13H19IN4O2/c1-13(2,3)10-9(14)8-16-11(17-10)20-12(19)18-6-4-15-5-7-18/h8,15H,4-7H2,1-3H3
InChIKeyMXJYENQSPVFWQA-UHFFFAOYSA-N
MW390.23 g/mol
LogP1.78
Rot. Bonds1

About (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate

(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate (PubChem CID 175445411) has the molecular formula C13H19IN4O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate
PubChem CID175445411
Molecular FormulaC13H19IN4O2
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate
SMILESCC(C)(C)c1nc(OC(=O)N2CCNCC2)ncc1I
InChIInChI=1S/C13H19IN4O2/c1-13(2,3)10-9(14)8-16-11(17-10)20-12(19)18-6-4-15-5-7-18/h8,15H,4-7H2,1-3H3
InChIKeyMXJYENQSPVFWQA-UHFFFAOYSA-N
XLogP1.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate
CID 175451567
(2-aminopyrimidin-5-yl) piperazine-1-carboxylate
CID 130176333
(6-amino-2-ethyl-3-pyridinyl) piperazine-1-carboxylate
CID 168966768
7H-purin-8-yl piperazine-1-carboxylate
CID 172824654
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
(5-tert-butyl-1,3-oxazol-2-yl)-piperazin-1-ylmethanone
CID 110833104
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
(5-tert-butyl-2H-triazol-4-yl)-piperazin-1-ylmethanone
CID 82510921
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate?
The IUPAC name of (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate (CID 175445411) is (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate.
What is the SMILES notation for (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate?
The canonical SMILES for (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate is CC(C)(C)c1nc(OC(=O)N2CCNCC2)ncc1I.
What is the InChIKey of (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate?
The InChIKey is MXJYENQSPVFWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O2/c1-13(2,3)10-9(14)8-16-11(17-10)20-12(19)18-6-4-15-5-7-18/h8,15H,4-7H2,1-3H3.
What are the key properties of (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate?
(4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate has a molecular weight of 390.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-5-iodopyrimidin-2-yl) piperazine-1-carboxylate is sourced from PubChem (CID 175445411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).