butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate

C13H21N5O4 — CID 18678385

IUPACbutyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate
SMILESCCCCOC(=O)N(C(=O)OCCCC)c1ncnc(N)n1
InChIInChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)18(13(20)22-8-6-4-2)11-16-9-15-10(14)17-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyQCGZSCWAXWBLDA-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds7

About butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate

butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate (PubChem CID 18678385) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate.

Molecular Properties

Compound Namebutyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate
PubChem CID18678385
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Namebutyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate
SMILESCCCCOC(=O)N(C(=O)OCCCC)c1ncnc(N)n1
InChIInChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)18(13(20)22-8-6-4-2)11-16-9-15-10(14)17-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyQCGZSCWAXWBLDA-UHFFFAOYSA-N
XLogP2.13
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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butyl N-amino-N-ethylcarbamate
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butyl 3-amino-6-chloropyrazine-2-carboxylate
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pentyl N,N-dimethylcarbamate
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1-(2-amino-4-butoxypteridin-6-yl)ethanone
CID 102402627
2-N,2-N-dimethyl-6-octoxy-1,3,5-triazine-2,4-diamine
CID 80861351
dibutyl pyridine-2,5-dicarboxylate
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butyl 5-aminopyridine-2-carboxylate
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[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid
CID 150253110

Frequently Asked Questions

What is the IUPAC name of butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate?
The IUPAC name of butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate (CID 18678385) is butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate.
What is the SMILES notation for butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate?
The canonical SMILES for butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate is CCCCOC(=O)N(C(=O)OCCCC)c1ncnc(N)n1.
What is the InChIKey of butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate?
The InChIKey is QCGZSCWAXWBLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)18(13(20)22-8-6-4-2)11-16-9-15-10(14)17-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate?
butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate is sourced from PubChem (CID 18678385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).