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

C10H14N6O6 — CID 68615200

IUPACethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1
InChIInChI=1S/C10H14N6O6/c1-4-22-10(19)16-7-12-5(14-8(17)20-2)11-6(13-7)15-9(18)21-3/h4H2,1-3H3,(H3,11,12,13,14,15,16,17,18,19)
InChIKeyKTOKARSOVJIAQS-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.80
Rot. Bonds4

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

ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 68615200) has the molecular formula C10H14N6O6 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID68615200
Molecular FormulaC10H14N6O6
Molecular Weight314.26 g/mol
Exact Mass314.10
IUPAC Nameethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1
InChIInChI=1S/C10H14N6O6/c1-4-22-10(19)16-7-12-5(14-8(17)20-2)11-6(13-7)15-9(18)21-3/h4H2,1-3H3,(H3,11,12,13,14,15,16,17,18,19)
InChIKeyKTOKARSOVJIAQS-UHFFFAOYSA-N
XLogP0.80
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.80
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(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 68615200) is ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1.
What is the InChIKey of ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is KTOKARSOVJIAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O6/c1-4-22-10(19)16-7-12-5(14-8(17)20-2)11-6(13-7)15-9(18)21-3/h4H2,1-3H3,(H3,11,12,13,14,15,16,17,18,19).
What are the key properties of ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
ethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 314.26 g/mol, XLogP of 0.80, 4 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(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 68615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).