tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate

C13H20BrN5O2 — CID 171746136

IUPACtert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC[C@H](Nc2ncc(Br)nn2)C1
InChIInChI=1S/C13H20BrN5O2/c1-13(2,3)21-12(20)17-9-5-4-8(6-9)16-11-15-7-10(14)18-19-11/h7-9H,4-6H2,1-3H3,(H,17,20)(H,15,16,19)/t8-,9?/m0/s1
InChIKeyMNFZGPYVIXXBPA-IENPIDJESA-N
MW358.24 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate

tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate (PubChem CID 171746136) has the molecular formula C13H20BrN5O2 and a molecular weight of 358.24 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
PubChem CID171746136
Molecular FormulaC13H20BrN5O2
Molecular Weight358.24 g/mol
Exact Mass357.08
IUPAC Nametert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC[C@H](Nc2ncc(Br)nn2)C1
InChIInChI=1S/C13H20BrN5O2/c1-13(2,3)21-12(20)17-9-5-4-8(6-9)16-11-15-7-10(14)18-19-11/h7-9H,4-6H2,1-3H3,(H,17,20)(H,15,16,19)/t8-,9?/m0/s1
InChIKeyMNFZGPYVIXXBPA-IENPIDJESA-N
XLogP2.49
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 178129219
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]carbamate
CID 178169270
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate (CID 171746136) is tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CC[C@H](Nc2ncc(Br)nn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate?
The InChIKey is MNFZGPYVIXXBPA-IENPIDJESA-N. The full InChI is InChI=1S/C13H20BrN5O2/c1-13(2,3)21-12(20)17-9-5-4-8(6-9)16-11-15-7-10(14)18-19-11/h7-9H,4-6H2,1-3H3,(H,17,20)(H,15,16,19)/t8-,9?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate?
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate has a molecular weight of 358.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 171746136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).