ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

C12H18N6O6 — CID 11142409

IUPACethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OCC)nc(NC(=O)OCC)n1
InChIInChI=1S/C12H18N6O6/c1-4-22-10(19)16-7-13-8(17-11(20)23-5-2)15-9(14-7)18-12(21)24-6-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21)
InChIKeyXRFZGUINWOHJIY-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.58
Rot. Bonds6

About ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 11142409) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID11142409
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Nameethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OCC)nc(NC(=O)OCC)n1
InChIInChI=1S/C12H18N6O6/c1-4-22-10(19)16-7-13-8(17-11(20)23-5-2)15-9(14-7)18-12(21)24-6-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21)
InChIKeyXRFZGUINWOHJIY-UHFFFAOYSA-N
XLogP1.58
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 11142409) is ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCOC(=O)Nc1nc(NC(=O)OCC)nc(NC(=O)OCC)n1.
What is the InChIKey of ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is XRFZGUINWOHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O6/c1-4-22-10(19)16-7-13-8(17-11(20)23-5-2)15-9(14-7)18-12(21)24-6-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18,19,20,21).
What are the key properties of ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 342.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4,6-bis(ethoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 11142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).