propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate

C22H26N6O5 — CID 55440331

IUPACpropan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O5/c1-13(2)33-21(30)11-18(17-7-5-6-8-19(17)28(31)32)26-20(29)10-9-16-14(3)25-22-23-12-24-27(22)15(16)4/h5-8,12-13,18H,9-11H2,1-4H3,(H,26,29)
InChIKeyZBBUGWSCEPCZPC-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.78
Rot. Bonds9

About propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55440331) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55440331
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Namepropan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O5/c1-13(2)33-21(30)11-18(17-7-5-6-8-19(17)28(31)32)26-20(29)10-9-16-14(3)25-22-23-12-24-27(22)15(16)4/h5-8,12-13,18H,9-11H2,1-4H3,(H,26,29)
InChIKeyZBBUGWSCEPCZPC-UHFFFAOYSA-N
XLogP2.78
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.78
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 propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate (CID 55440331) is propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is ZBBUGWSCEPCZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-13(2)33-21(30)11-18(17-7-5-6-8-19(17)28(31)32)26-20(29)10-9-16-14(3)25-22-23-12-24-27(22)15(16)4/h5-8,12-13,18H,9-11H2,1-4H3,(H,26,29).
What are the key properties of propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 454.49 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55440331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).