3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid

C19H21N5O3 — CID 119252587

IUPAC3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H21N5O3/c1-12-16(13(2)24-19(22-12)20-11-21-24)8-9-17(25)23-15-6-3-14(4-7-15)5-10-18(26)27/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPAFTUKZVTYMMNH-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.33
Rot. Bonds7

About 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid

3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 119252587) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
PubChem CID119252587
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H21N5O3/c1-12-16(13(2)24-19(22-12)20-11-21-24)8-9-17(25)23-15-6-3-14(4-7-15)5-10-18(26)27/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPAFTUKZVTYMMNH-UHFFFAOYSA-N
XLogP2.33
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9404148
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
CID 46541559
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47048907
methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781435
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25408831
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 134028846
2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119231211
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-hydroxyphenyl)propanamide
CID 51284456
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 3241346
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid (CID 119252587) is 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is PAFTUKZVTYMMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-16(13(2)24-19(22-12)20-11-21-24)8-9-17(25)23-15-6-3-14(4-7-15)5-10-18(26)27/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid?
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).