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

C13H21N5O4 — CID 15483776

IUPACbutyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncnc(NC(=O)OCCCC)n1
InChIInChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)17-10-14-9-15-11(16-10)18-13(20)22-8-6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17,18,19,20)
InChIKeyKHTYUUWHQNOCFK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.57
Rot. Bonds8

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

butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 15483776) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID15483776
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Namebutyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncnc(NC(=O)OCCCC)n1
InChIInChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)17-10-14-9-15-11(16-10)18-13(20)22-8-6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17,18,19,20)
InChIKeyKHTYUUWHQNOCFK-UHFFFAOYSA-N
XLogP2.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 15483776) is butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCCOC(=O)Nc1ncnc(NC(=O)OCCCC)n1.
What is the InChIKey of butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is KHTYUUWHQNOCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-3-5-7-21-12(19)17-10-14-9-15-11(16-10)18-13(20)22-8-6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17,18,19,20).
What are the key properties of butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(butoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 15483776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).