1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane

C13H25N5O5 — CID 159494877

IUPAC1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.C.C.CCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C9H9N5O5.4CH4/c1-2-12-7(17)13(3-10-5-15)9(19)14(8(12)18)4-11-6-16;;;;/h2-4H2,1H3;4*1H4
InChIKeyLYQRVVAMBUKAIO-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.32
Rot. Bonds5

About 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane

1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane (PubChem CID 159494877) has the molecular formula C13H25N5O5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane.

Molecular Properties

Compound Name1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane
PubChem CID159494877
Molecular FormulaC13H25N5O5
Molecular Weight331.37 g/mol
Exact Mass331.19
IUPAC Name1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane
SMILESC.C.C.C.CCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C9H9N5O5.4CH4/c1-2-12-7(17)13(3-10-5-15)9(19)14(8(12)18)4-11-6-16;;;;/h2-4H2,1H3;4*1H4
InChIKeyLYQRVVAMBUKAIO-UHFFFAOYSA-N
XLogP0.32
TPSA124.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tripropyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
CID 77630
1,3,5-Triethyl-1,3,5-triazinane-2,4,6-trione
CID 10130566
N-(dimethylcarbamoyl)-N,4-dimethylpiperazine-1-carboxamide
CID 3066978
1,3,5-Tripropyl-1,3,5-triazinane-2,4-dione
CID 21574859
1,3,5-Triethyl-1,3,5-triazinane-2,4-dione
CID 21574858
2,4-Dioxo-hexahydro-1,5-diethyl-3-methyl-s-triazine
CID 12397333
1-(2-Isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20580334
1,3-Bis(2-isocyanatoethyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20652820
1-(6-Isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 22961572
1,3,5-Tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
CID 23113468
1,3,5-Triethyl-6-methyl-1,3,5-triazinane-2,4-dione
CID 23541484
1,3-Diethyl-1,3-diazetidine-2,4-dione;1,3,5-triethyl-1,3,5-triazinane-2,4,6-trione
CID 54308965

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane?
The IUPAC name of 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane (CID 159494877) is 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane.
What is the SMILES notation for 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane?
The canonical SMILES for 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane is C.C.C.C.CCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane?
The InChIKey is LYQRVVAMBUKAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5.4CH4/c1-2-12-7(17)13(3-10-5-15)9(19)14(8(12)18)4-11-6-16;;;;/h2-4H2,1H3;4*1H4.
What are the key properties of 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane?
1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane has a molecular weight of 331.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane is sourced from PubChem (CID 159494877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).