tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate

C13H20ClN5O2 — CID 71748362

IUPACtert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C13H20ClN5O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)11-9(15)10(14)16-8-17-11/h8H,4-7,15H2,1-3H3
InChIKeyTZKQCWFMOBLFIR-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 71748362) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID71748362
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Nametert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C13H20ClN5O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)11-9(15)10(14)16-8-17-11/h8H,4-7,15H2,1-3H3
InChIKeyTZKQCWFMOBLFIR-UHFFFAOYSA-N
XLogP1.77
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933626
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 66705985
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate (CID 71748362) is tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2N)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is TZKQCWFMOBLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)11-9(15)10(14)16-8-17-11/h8H,4-7,15H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71748362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).