tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate

C13H23N5O4 — CID 103702920

IUPACtert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
SMILESCOc1nc(NCCCNC(=O)OC(C)(C)C)nc(OC)n1
InChIInChI=1S/C13H23N5O4/c1-13(2,3)22-12(19)15-8-6-7-14-9-16-10(20-4)18-11(17-9)21-5/h6-8H2,1-5H3,(H,15,19)(H,14,16,17,18)
InChIKeyQONJAGJLTKEQJI-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.22
Rot. Bonds7

About tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate

tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate (PubChem CID 103702920) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
PubChem CID103702920
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
SMILESCOc1nc(NCCCNC(=O)OC(C)(C)C)nc(OC)n1
InChIInChI=1S/C13H23N5O4/c1-13(2,3)22-12(19)15-8-6-7-14-9-16-10(20-4)18-11(17-9)21-5/h6-8H2,1-5H3,(H,15,19)(H,14,16,17,18)
InChIKeyQONJAGJLTKEQJI-UHFFFAOYSA-N
XLogP1.22
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
CID 114518116
tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
CID 114518281
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223013
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate (CID 103702920) is tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate is COc1nc(NCCCNC(=O)OC(C)(C)C)nc(OC)n1.
What is the InChIKey of tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate?
The InChIKey is QONJAGJLTKEQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-13(2,3)22-12(19)15-8-6-7-14-9-16-10(20-4)18-11(17-9)21-5/h6-8H2,1-5H3,(H,15,19)(H,14,16,17,18).
What are the key properties of tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 103702920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).