methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate

C9H12N6O6 — CID 68722169

IUPACmethyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)Nc1nc(N)nc(N(C(=O)OC)C(=O)OC)n1
InChIInChI=1S/C9H12N6O6/c1-19-7(16)14-5-11-4(10)12-6(13-5)15(8(17)20-2)9(18)21-3/h1-3H3,(H3,10,11,12,13,14,16)
InChIKeyPDPHJQBVNKBVTH-UHFFFAOYSA-N
MW300.23 g/mol
LogP-0.03
Rot. Bonds2

About methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate

methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate (PubChem CID 68722169) has the molecular formula C9H12N6O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate
PubChem CID68722169
Molecular FormulaC9H12N6O6
Molecular Weight300.23 g/mol
Exact Mass300.08
IUPAC Namemethyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)Nc1nc(N)nc(N(C(=O)OC)C(=O)OC)n1
InChIInChI=1S/C9H12N6O6/c1-19-7(16)14-5-11-4(10)12-6(13-5)15(8(17)20-2)9(18)21-3/h1-3H3,(H3,10,11,12,13,14,16)
InChIKeyPDPHJQBVNKBVTH-UHFFFAOYSA-N
XLogP-0.03
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate?
The IUPAC name of methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate (CID 68722169) is methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate?
The canonical SMILES for methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate is COC(=O)Nc1nc(N)nc(N(C(=O)OC)C(=O)OC)n1.
What is the InChIKey of methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate?
The InChIKey is PDPHJQBVNKBVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O6/c1-19-7(16)14-5-11-4(10)12-6(13-5)15(8(17)20-2)9(18)21-3/h1-3H3,(H3,10,11,12,13,14,16).
What are the key properties of methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate?
methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate has a molecular weight of 300.23 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 68722169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).