[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C20H23N5O3 — CID 7862790

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nc2n1
InChIInChI=1S/C20H23N5O3/c1-13(2)24(11-16-8-6-5-7-9-16)17(26)12-28-19(27)18-22-20-21-14(3)10-15(4)25(20)23-18/h5-10,13H,11-12H2,1-4H3
InChIKeyBUJWIBLRGXCODZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.34
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7862790) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7862790
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nc2n1
InChIInChI=1S/C20H23N5O3/c1-13(2)24(11-16-8-6-5-7-9-16)17(26)12-28-19(27)18-22-20-21-14(3)10-15(4)25(20)23-18/h5-10,13H,11-12H2,1-4H3
InChIKeyBUJWIBLRGXCODZ-UHFFFAOYSA-N
XLogP2.34
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7862790) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nc2n1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BUJWIBLRGXCODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(2)24(11-16-8-6-5-7-9-16)17(26)12-28-19(27)18-22-20-21-14(3)10-15(4)25(20)23-18/h5-10,13H,11-12H2,1-4H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7862790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).