tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C14H21IN4O2 — CID 156898021

IUPACtert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1I
InChIInChI=1S/C14H21IN4O2/c1-10-11(15)12(17-9-16-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3
InChIKeyOQSUHXZJEBKLNU-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 156898021) has the molecular formula C14H21IN4O2 and a molecular weight of 404.25 g/mol. Its IUPAC name is tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID156898021
Molecular FormulaC14H21IN4O2
Molecular Weight404.25 g/mol
Exact Mass404.07
IUPAC Nametert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1I
InChIInChI=1S/C14H21IN4O2/c1-10-11(15)12(17-9-16-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3
InChIKeyOQSUHXZJEBKLNU-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 66705985
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
5-iodo-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 99983541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 156898021) is tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is Cc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1I.
What is the InChIKey of tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is OQSUHXZJEBKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN4O2/c1-10-11(15)12(17-9-16-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 156898021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).