tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate

C13H20ClN5O2 — CID 88917317

IUPACtert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
SMILESCc1nc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H20ClN5O2/c1-9-15-10(14)17-11(16-9)18-5-7-19(8-6-18)12(20)21-13(2,3)4/h5-8H2,1-4H3
InChIKeyXIOIVQWOKHAYAL-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate (PubChem CID 88917317) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
PubChem CID88917317
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Nametert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
SMILESCc1nc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H20ClN5O2/c1-9-15-10(14)17-11(16-9)18-5-7-19(8-6-18)12(20)21-13(2,3)4/h5-8H2,1-4H3
InChIKeyXIOIVQWOKHAYAL-UHFFFAOYSA-N
XLogP1.89
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 155091851
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tritert-butyl 10-[4-azido-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 53387529
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 4-[4-(aminomethyl)-5-bromo-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 82667884
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate (CID 88917317) is tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate is Cc1nc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
The InChIKey is XIOIVQWOKHAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-9-15-10(14)17-11(16-9)18-5-7-19(8-6-18)12(20)21-13(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 88917317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).