[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate

C22H23N5O4 — CID 157184503

IUPAC[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C22H23N5O4/c1-14-4-8-17(9-5-14)20(29)30-12-19-24-21(23)26-22(25-19)27(13-31-16(3)28)18-10-6-15(2)7-11-18/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyDANSWHWPFYDKJS-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.09
Rot. Bonds7

About [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate

[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate (PubChem CID 157184503) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
PubChem CID157184503
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C22H23N5O4/c1-14-4-8-17(9-5-14)20(29)30-12-19-24-21(23)26-22(25-19)27(13-31-16(3)28)18-10-6-15(2)7-11-18/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyDANSWHWPFYDKJS-UHFFFAOYSA-N
XLogP3.09
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate (CID 157184503) is [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate is CC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc(C)cc2)n1.
What is the InChIKey of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
The InChIKey is DANSWHWPFYDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14-4-8-17(9-5-14)20(29)30-12-19-24-21(23)26-22(25-19)27(13-31-16(3)28)18-10-6-15(2)7-11-18/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate?
[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate has a molecular weight of 421.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 157184503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).