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

C16H17N5O5 — CID 135609591

IUPAC[2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESC=CCN(N)c1nc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)[nH]c(=O)n1
InChIInChI=1S/C16H17N5O5/c1-4-7-21(17)15-18-14(19-16(24)20-15)11-5-6-12(25-9(2)22)13(8-11)26-10(3)23/h4-6,8H,1,7,17H2,2-3H3,(H,18,19,20,24)
InChIKeyJLXIDZRQFUSGSJ-UHFFFAOYSA-N
MW359.34 g/mol
LogP0.55
Rot. Bonds6

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

[2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (PubChem CID 135609591) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
PubChem CID135609591
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name[2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESC=CCN(N)c1nc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)[nH]c(=O)n1
InChIInChI=1S/C16H17N5O5/c1-4-7-21(17)15-18-14(19-16(24)20-15)11-5-6-12(25-9(2)22)13(8-11)26-10(3)23/h4-6,8H,1,7,17H2,2-3H3,(H,18,19,20,24)
InChIKeyJLXIDZRQFUSGSJ-UHFFFAOYSA-N
XLogP0.55
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-((E)-{[3-(4-Ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-YL]hydrazono}methyl)-2-methoxyphenyl acetate
CID 16447999
[4-[1-Ethyl-6-oxo-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486333
[4-(1-Ethyl-4-hydrazinyl-6-oxo-1,3,5-triazin-2-yl)-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486409
[4-[1-Ethyl-4-(2-ethylhydrazinyl)-6-oxo-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486410
[4-[1-Ethyl-6-oxo-4-(2-prop-2-ynylhydrazinyl)-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486421
[4-[4-(2-Benzylhydrazinyl)-1-ethyl-6-oxo-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486516
[4-[1-Ethyl-4-(2-methylhydrazinyl)-6-oxo-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486699
[4-[1-Ethyl-6-oxo-4-(2-propylhydrazinyl)-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 20486700
4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one
CID 135609562
[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
CID 135609574
6-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136063001
6-(3,4-dimethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136109359

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (CID 135609591) is [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is C=CCN(N)c1nc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)[nH]c(=O)n1.
What is the InChIKey of [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The InChIKey is JLXIDZRQFUSGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-4-7-21(17)15-18-14(19-16(24)20-15)11-5-6-12(25-9(2)22)13(8-11)26-10(3)23/h4-6,8H,1,7,17H2,2-3H3,(H,18,19,20,24).
What are the key properties of [2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
[2-acetyloxy-4-[4-[amino(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate has a molecular weight of 359.34 g/mol, XLogP of 0.55, 6 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(prop-2-enyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is sourced from PubChem (CID 135609591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).