4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid

C21H20N6O2 — CID 177377419

IUPAC4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
SMILESCc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIInChI=1S/C21H20N6O2/c1-13-18(10-15-3-2-4-17(22)9-15)19(27-21(26-13)24-12-25-27)23-11-14-5-7-16(8-6-14)20(28)29/h2-9,12,23H,10-11,22H2,1H3,(H,28,29)
InChIKeyVPGABATVEBFSSL-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.92
Rot. Bonds6

About 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid

4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid (PubChem CID 177377419) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
PubChem CID177377419
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
SMILESCc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIInChI=1S/C21H20N6O2/c1-13-18(10-15-3-2-4-17(22)9-15)19(27-21(26-13)24-12-25-27)23-11-14-5-7-16(8-6-14)20(28)29/h2-9,12,23H,10-11,22H2,1H3,(H,28,29)
InChIKeyVPGABATVEBFSSL-UHFFFAOYSA-N
XLogP2.92
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid (CID 177377419) is 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid is Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1.
What is the InChIKey of 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The InChIKey is VPGABATVEBFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-18(10-15-3-2-4-17(22)9-15)19(27-21(26-13)24-12-25-27)23-11-14-5-7-16(8-6-14)20(28)29/h2-9,12,23H,10-11,22H2,1H3,(H,28,29).
What are the key properties of 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid has a molecular weight of 388.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 177377419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).