methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate

C5H9N7O — CID 54058125

IUPACmethyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate
SMILESCOC(N)=Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H9N7O/c1-13-4(8)12-5-10-2(6)9-3(7)11-5/h1H3,(H6,6,7,8,9,10,11,12)
InChIKeyLXSLWIQQKJAHLZ-UHFFFAOYSA-N
MW183.18 g/mol
LogP-1.37
Rot. Bonds1

About methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate

methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate (PubChem CID 54058125) has the molecular formula C5H9N7O and a molecular weight of 183.18 g/mol. Its IUPAC name is methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate
PubChem CID54058125
Molecular FormulaC5H9N7O
Molecular Weight183.18 g/mol
Exact Mass183.09
IUPAC Namemethyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate
SMILESCOC(N)=Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H9N7O/c1-13-4(8)12-5-10-2(6)9-3(7)11-5/h1H3,(H6,6,7,8,9,10,11,12)
InChIKeyLXSLWIQQKJAHLZ-UHFFFAOYSA-N
XLogP-1.37
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

s-Triazine, 4,6-diamino-2-ethoxy-
CID 17802
Melamine formaldehyde
CID 93374
N-(Methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 77943
2,4,6-Trimethoxy-1,3,5-triazine
CID 13419
6-Methoxyguanamine
CID 17803
DiMMM
CID 19596820
2-Amino-4,6-dimethoxy-1,3,5-triazine
CID 27840
4-Chloro-6-methoxy-1,3,5-triazin-2-amine
CID 23689
Formaldehyde;1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 173855
4-Fluoro-6-methoxy-1,3,5-triazin-2-amine
CID 55281091
N-Hydroxy-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 71443744
6-methoxy-N,N,N'-trimethyl-1,3,5-triazine-2,4-diamine
CID 2189417

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate?
The IUPAC name of methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate (CID 54058125) is methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate.
What is the SMILES notation for methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate?
The canonical SMILES for methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate is COC(N)=Nc1nc(N)nc(N)n1.
What is the InChIKey of methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate?
The InChIKey is LXSLWIQQKJAHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N7O/c1-13-4(8)12-5-10-2(6)9-3(7)11-5/h1H3,(H6,6,7,8,9,10,11,12).
What are the key properties of methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate?
methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate has a molecular weight of 183.18 g/mol, XLogP of -1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4,6-diamino-1,3,5-triazin-2-yl)carbamimidate is sourced from PubChem (CID 54058125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).