4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid

C22H21N5O3 — CID 3075020

IUPAC4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C2=CC(c3ccccc3)n3nc(NC(=O)CCC(=O)O)nc3N2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-22(23-17)25-21(26-27)24-19(28)11-12-20(29)30/h2-10,13,18H,11-12H2,1H3,(H,29,30)(H2,23,24,25,26,28)
InChIKeyHXPLWFXSCNHFLP-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.45
Rot. Bonds6

About 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid

4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 3075020) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
PubChem CID3075020
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C2=CC(c3ccccc3)n3nc(NC(=O)CCC(=O)O)nc3N2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-22(23-17)25-21(26-27)24-19(28)11-12-20(29)30/h2-10,13,18H,11-12H2,1H3,(H,29,30)(H2,23,24,25,26,28)
InChIKeyHXPLWFXSCNHFLP-UHFFFAOYSA-N
XLogP3.45
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Butanoic acid, 4-((4,7-dihydro-5-methyl-7-phenyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075110
5-[(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
CID 3149397
Butanoic acid, 4-((7-(4-chlorophenyl)-4,7-dihydro-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 2903933
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 2921551
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 661898
2,5-Pyrrolidinedione, 1-(5,7-diphenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075111
2,5-Pyrrolidinedione, 1-(5-(4-methylphenyl)-7-phenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075113
1-[7-(4-Methylphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione
CID 2946126
4-[[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 135437076
1-(5-Methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-pyrrolidine-2,5-dione
CID 135473391
N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
CID 5116801
4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 137090897

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (CID 3075020) is 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(C2=CC(c3ccccc3)n3nc(NC(=O)CCC(=O)O)nc3N2)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HXPLWFXSCNHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-22(23-17)25-21(26-27)24-19(28)11-12-20(29)30/h2-10,13,18H,11-12H2,1H3,(H,29,30)(H2,23,24,25,26,28).
What are the key properties of 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3075020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).