[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H21FN6O3 — CID 7734618

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6O3/c1-11-15(12(2)26-19(23-11)24-18(21)25-26)7-8-17(28)29-10-16(27)22-9-13-3-5-14(20)6-4-13/h3-6H,7-10H2,1-2H3,(H2,21,25)(H,22,27)
InChIKeyIQYOOSJBCBBMLH-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.25
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734618) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7734618
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN6O3/c1-11-15(12(2)26-19(23-11)24-18(21)25-26)7-8-17(28)29-10-16(27)22-9-13-3-5-14(20)6-4-13/h3-6H,7-10H2,1-2H3,(H2,21,25)(H,22,27)
InChIKeyIQYOOSJBCBBMLH-UHFFFAOYSA-N
XLogP1.25
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782538
N-(2,2-dimethoxyethyl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 9551318
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxypropyl)propanamide
CID 16188006
ethyl N-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]phenylalaninate
CID 3235921
Ethyl 3-phenyl-2-(3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)propanoate
CID 9550069
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
CID 9550748
Methyl 2-{3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}-3-methylbutanoate
CID 16008460
Methyl 3-methyl-2-[3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate
CID 16008565
N-Benzyl-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 16008478
N-[(4-methylphenyl)methyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 16008494
N-(2-Phenylethyl)-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 16008498
[2-(4-Methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782528

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734618) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is IQYOOSJBCBBMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-11-15(12(2)26-19(23-11)24-18(21)25-26)7-8-17(28)29-10-16(27)22-9-13-3-5-14(20)6-4-13/h3-6H,7-10H2,1-2H3,(H2,21,25)(H,22,27).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 400.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).