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

C13H22N6O4 — CID 15510138

IUPACbutyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(N)nc(NC(=O)OCCCC)n1
InChIInChI=1S/C13H22N6O4/c1-3-5-7-22-12(20)18-10-15-9(14)16-11(17-10)19-13(21)23-8-6-4-2/h3-8H2,1-2H3,(H4,14,15,16,17,18,19,20,21)
InChIKeyWSOKHBUFNVNDSF-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.15
Rot. Bonds8

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

butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 15510138) has the molecular formula C13H22N6O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID15510138
Molecular FormulaC13H22N6O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Namebutyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(N)nc(NC(=O)OCCCC)n1
InChIInChI=1S/C13H22N6O4/c1-3-5-7-22-12(20)18-10-15-9(14)16-11(17-10)19-13(21)23-8-6-4-2/h3-8H2,1-2H3,(H4,14,15,16,17,18,19,20,21)
InChIKeyWSOKHBUFNVNDSF-UHFFFAOYSA-N
XLogP2.15
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 15510138) is butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCCOC(=O)Nc1nc(N)nc(NC(=O)OCCCC)n1.
What is the InChIKey of butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is WSOKHBUFNVNDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O4/c1-3-5-7-22-12(20)18-10-15-9(14)16-11(17-10)19-13(21)23-8-6-4-2/h3-8H2,1-2H3,(H4,14,15,16,17,18,19,20,21).
What are the key properties of butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 326.36 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-amino-6-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 15510138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).