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

C22H20ClN5O3 — CID 135437076

IUPAC4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIInChI=1S/C22H20ClN5O3/c1-13-2-4-15(5-3-13)18-12-17(14-6-8-16(23)9-7-14)24-22-26-21(27-28(18)22)25-19(29)10-11-20(30)31/h2-9,12,18H,10-11H2,1H3,(H,30,31)(H2,24,25,26,27,29)
InChIKeyPPSKPCACNUHZKY-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.10
Rot. Bonds6

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

4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 135437076) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
PubChem CID135437076
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIInChI=1S/C22H20ClN5O3/c1-13-2-4-15(5-3-13)18-12-17(14-6-8-16(23)9-7-14)24-22-26-21(27-28(18)22)25-19(29)10-11-20(30)31/h2-9,12,18H,10-11H2,1H3,(H,30,31)(H2,24,25,26,27,29)
InChIKeyPPSKPCACNUHZKY-UHFFFAOYSA-N
XLogP4.10
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-{[7-(4-Chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid
CID 3681513
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
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546840
2,5-Pyrrolidinedione, 1-(5,7-bis(4-chlorophenyl)-1,7-dihydro(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075019
N-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-acetamide
CID 651596
N-[7-(4-chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3348425
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3832831
1-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-pyrrolidine-2,5-dione
CID 135473393
Butanoic acid, 4-((1,7-dihydro-5-(4-methylphenyl)-7-phenyl(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075020
4-chloro-N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3448385
N-[7-(2-Chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-2-methylpropanamide
CID 135970557

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-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-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PPSKPCACNUHZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-13-2-4-15(5-3-13)18-12-17(14-6-8-16(23)9-7-14)24-22-26-21(27-28(18)22)25-19(29)10-11-20(30)31/h2-9,12,18H,10-11H2,1H3,(H,30,31)(H2,24,25,26,27,29).
What are the key properties of 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 437.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).