4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid

C19H17N5O2 — CID 54581119

IUPAC4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2cnccn2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N5O2/c1-3-4-15-12(2)22-18(16-11-20-9-10-21-16)24-17(15)23-14-7-5-13(6-8-14)19(25)26/h3,5-11H,1,4H2,2H3,(H,25,26)(H,22,23,24)
InChIKeySIBPGAJIJPREGJ-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.41
Rot. Bonds6

About 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid

4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54581119) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54581119
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2cnccn2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N5O2/c1-3-4-15-12(2)22-18(16-11-20-9-10-21-16)24-17(15)23-14-7-5-13(6-8-14)19(25)26/h3,5-11H,1,4H2,2H3,(H,25,26)(H,22,23,24)
InChIKeySIBPGAJIJPREGJ-UHFFFAOYSA-N
XLogP3.41
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid (CID 54581119) is 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2cnccn2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SIBPGAJIJPREGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-3-4-15-12(2)22-18(16-11-20-9-10-21-16)24-17(15)23-14-7-5-13(6-8-14)19(25)26/h3,5-11H,1,4H2,2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 347.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-prop-2-enyl-2-pyrazin-2-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54581119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).