4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one

C9H16N4O5 — CID 88975962

IUPAC4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one
SMILESCOC(OC(C)n1cnc(N)nc1=O)C(O)CO
InChIInChI=1S/C9H16N4O5/c1-5(18-7(17-2)6(15)3-14)13-4-11-8(10)12-9(13)16/h4-7,14-15H,3H2,1-2H3,(H2,10,12,16)
InChIKeyBLLSYRWTENQBBF-UHFFFAOYSA-N
MW260.25 g/mol
LogP-1.92
Rot. Bonds6

About 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one

4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one (PubChem CID 88975962) has the molecular formula C9H16N4O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one
PubChem CID88975962
Molecular FormulaC9H16N4O5
Molecular Weight260.25 g/mol
Exact Mass260.11
IUPAC Name4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one
SMILESCOC(OC(C)n1cnc(N)nc1=O)C(O)CO
InChIInChI=1S/C9H16N4O5/c1-5(18-7(17-2)6(15)3-14)13-4-11-8(10)12-9(13)16/h4-7,14-15H,3H2,1-2H3,(H2,10,12,16)
InChIKeyBLLSYRWTENQBBF-UHFFFAOYSA-N
XLogP-1.92
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one (CID 88975962) is 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one is COC(OC(C)n1cnc(N)nc1=O)C(O)CO.
What is the InChIKey of 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one?
The InChIKey is BLLSYRWTENQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O5/c1-5(18-7(17-2)6(15)3-14)13-4-11-8(10)12-9(13)16/h4-7,14-15H,3H2,1-2H3,(H2,10,12,16).
What are the key properties of 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one?
4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one has a molecular weight of 260.25 g/mol, XLogP of -1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-(2,3-dihydroxy-1-methoxypropoxy)ethyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 88975962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).