[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C20H19F3N6O5 — CID 27030472

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C20H19F3N6O5/c1-10-4-5-13(29(32)33)8-15(10)25-16(30)9-34-17(31)7-6-14-11(2)24-19-26-18(20(21,22)23)27-28(19)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,25,30)
InChIKeyDNDVNQURODICFA-UHFFFAOYSA-N
MW480.40 g/mol
LogP3.09
Rot. Bonds7

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27030472) has the molecular formula C20H19F3N6O5 and a molecular weight of 480.40 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID27030472
Molecular FormulaC20H19F3N6O5
Molecular Weight480.40 g/mol
Exact Mass480.14
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C20H19F3N6O5/c1-10-4-5-13(29(32)33)8-15(10)25-16(30)9-34-17(31)7-6-14-11(2)24-19-26-18(20(21,22)23)27-28(19)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,25,30)
InChIKeyDNDVNQURODICFA-UHFFFAOYSA-N
XLogP3.09
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27030472) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is DNDVNQURODICFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O5/c1-10-4-5-13(29(32)33)8-15(10)25-16(30)9-34-17(31)7-6-14-11(2)24-19-26-18(20(21,22)23)27-28(19)12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,25,30).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 480.40 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 [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27030472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).