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

C9H13ClN6O6 — CID 139617108

IUPACmethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1.Cl
InChIInChI=1S/C9H12N6O6.ClH/c1-19-7(16)13-4-10-5(14-8(17)20-2)12-6(11-4)15-9(18)21-3;/h1-3H3,(H3,10,11,12,13,14,15,16,17,18);1H
InChIKeyPFZHPWAVUDIMEQ-UHFFFAOYSA-N
MW336.69 g/mol
LogP0.83
Rot. Bonds3

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

methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride (PubChem CID 139617108) has the molecular formula C9H13ClN6O6 and a molecular weight of 336.69 g/mol. Its IUPAC name is methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride
PubChem CID139617108
Molecular FormulaC9H13ClN6O6
Molecular Weight336.69 g/mol
Exact Mass336.06
IUPAC Namemethyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride
SMILESCOC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1.Cl
InChIInChI=1S/C9H12N6O6.ClH/c1-19-7(16)13-4-10-5(14-8(17)20-2)12-6(11-4)15-9(18)21-3;/h1-3H3,(H3,10,11,12,13,14,15,16,17,18);1H
InChIKeyPFZHPWAVUDIMEQ-UHFFFAOYSA-N
XLogP0.83
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 50.83
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 methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride (CID 139617108) is methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride is COC(=O)Nc1nc(NC(=O)OC)nc(NC(=O)OC)n1.Cl.
What is the InChIKey of methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride?
The InChIKey is PFZHPWAVUDIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O6.ClH/c1-19-7(16)13-4-10-5(14-8(17)20-2)12-6(11-4)15-9(18)21-3;/h1-3H3,(H3,10,11,12,13,14,15,16,17,18);1H.
What are the key properties of methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride?
methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride has a molecular weight of 336.69 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 139617108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).