[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate

C14H15N5O5 — CID 135609615

IUPAC[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(C)N)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C14H15N5O5/c1-7(20)23-10-5-4-9(6-11(10)24-8(2)21)12-16-13(19(3)15)18-14(22)17-12/h4-6H,15H2,1-3H3,(H,16,17,18,22)
InChIKeyQKOYFKAAVYBDPH-UHFFFAOYSA-N
MW333.30 g/mol
LogP-0.01
Rot. Bonds4

About [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate

[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (PubChem CID 135609615) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
PubChem CID135609615
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(C)N)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C14H15N5O5/c1-7(20)23-10-5-4-9(6-11(10)24-8(2)21)12-16-13(19(3)15)18-14(22)17-12/h4-6H,15H2,1-3H3,(H,16,17,18,22)
InChIKeyQKOYFKAAVYBDPH-UHFFFAOYSA-N
XLogP-0.01
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (CID 135609615) is [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc(N(C)N)nc(=O)[nH]2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The InChIKey is QKOYFKAAVYBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-7(20)23-10-5-4-9(6-11(10)24-8(2)21)12-16-13(19(3)15)18-14(22)17-12/h4-6H,15H2,1-3H3,(H,16,17,18,22).
What are the key properties of [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
[2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate has a molecular weight of 333.30 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[4-[amino(methyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is sourced from PubChem (CID 135609615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).