formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea

C6H13N9O3 — CID 172817141

IUPACformaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea
SMILESC=O.N=C=O.NC(N)=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.CH4N2O.CHNO.CH2O/c4-1-7-2(5)9-3(6)8-1;2-1(3)4;2-1-3;1-2/h(H6,4,5,6,7,8,9);(H4,2,3,4);2H;1H2
InChIKeySYOLWZOWBIOBSY-UHFFFAOYSA-N
MW259.23 g/mol
LogP-2.64
Rot. Bonds

About formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea

formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea (PubChem CID 172817141) has the molecular formula C6H13N9O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea.

Molecular Properties

Compound Nameformaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea
PubChem CID172817141
Molecular FormulaC6H13N9O3
Molecular Weight259.23 g/mol
Exact Mass259.11
IUPAC Nameformaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea
SMILESC=O.N=C=O.NC(N)=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.CH4N2O.CHNO.CH2O/c4-1-7-2(5)9-3(6)8-1;2-1(3)4;2-1-3;1-2/h(H6,4,5,6,7,8,9);(H4,2,3,4);2H;1H2
InChIKeySYOLWZOWBIOBSY-UHFFFAOYSA-N
XLogP-2.64
TPSA243.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.23
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea?
The IUPAC name of formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea (CID 172817141) is formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea.
What is the SMILES notation for formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea?
The canonical SMILES for formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea is C=O.N=C=O.NC(N)=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea?
The InChIKey is SYOLWZOWBIOBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.CH4N2O.CHNO.CH2O/c4-1-7-2(5)9-3(6)8-1;2-1(3)4;2-1-3;1-2/h(H6,4,5,6,7,8,9);(H4,2,3,4);2H;1H2.
What are the key properties of formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea?
formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea has a molecular weight of 259.23 g/mol, XLogP of -2.64, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;isocyanic acid;1,3,5-triazine-2,4,6-triamine;urea is sourced from PubChem (CID 172817141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).