methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate

C6H6N6O3 — CID 141091023

IUPACmethyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate
SMILESCOC(=O)Nc1nc(N)nc(N=C=O)n1
InChIInChI=1S/C6H6N6O3/c1-15-6(14)12-5-10-3(7)9-4(11-5)8-2-13/h1H3,(H3,7,9,10,11,12,14)
InChIKeyLDPZXFKMHQWANK-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.40
Rot. Bonds2

About methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate

methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate (PubChem CID 141091023) has the molecular formula C6H6N6O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate
PubChem CID141091023
Molecular FormulaC6H6N6O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Namemethyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate
SMILESCOC(=O)Nc1nc(N)nc(N=C=O)n1
InChIInChI=1S/C6H6N6O3/c1-15-6(14)12-5-10-3(7)9-4(11-5)8-2-13/h1H3,(H3,7,9,10,11,12,14)
InChIKeyLDPZXFKMHQWANK-UHFFFAOYSA-N
XLogP-0.40
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Trimethoxymethylmelamine
CID 21189409
methyl N-(4,6-dichloro-1,3,5-triazin-2-yl)carbamate
CID 12803245
Methyl (4,6-dimethoxy-1,3,5-triazin-2-yl)carbamate
CID 12803256
methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 15906617
(4,6-Dimethoxy-1,3,5-triazin-2-yl)carbamic acid
CID 18947511
methyl N-(1,3,5-triazin-2-yl)carbamate
CID 19704296
[4,6-Bis(carboxyamino)-1,3,5-triazin-2-yl]carbamic acid
CID 21202880
(4,6-Diamino-1,3,5-triazin-2-yl)carbamic acid
CID 21493768
(4,6-Dimethoxy-1,3,5-triazin-2-yl)urea
CID 21719995
methyl N-[4-(dimethylamino)-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
CID 59582238
methyl N-[4,6-bis(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methylcarbamate
CID 59582246
methyl N-[4-amino-6-(methoxycarbonylamino)-1,3,5-triazin-2-yl]-N-methoxycarbonylcarbamate
CID 68722169

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate?
The IUPAC name of methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate (CID 141091023) is methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate.
What is the SMILES notation for methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate?
The canonical SMILES for methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate is COC(=O)Nc1nc(N)nc(N=C=O)n1.
What is the InChIKey of methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate?
The InChIKey is LDPZXFKMHQWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O3/c1-15-6(14)12-5-10-3(7)9-4(11-5)8-2-13/h1H3,(H3,7,9,10,11,12,14).
What are the key properties of methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate?
methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate has a molecular weight of 210.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-amino-6-isocyanato-1,3,5-triazin-2-yl)carbamate is sourced from PubChem (CID 141091023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).