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

C20H18N4O2 — CID 54586990

IUPAC4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N4O2/c1-3-6-16-13(2)22-19(17-7-4-5-12-21-17)24-18(16)23-15-10-8-14(9-11-15)20(25)26/h3-5,7-12H,1,6H2,2H3,(H,25,26)(H,22,23,24)
InChIKeyMHCWSHWAOXNNGR-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.02
Rot. Bonds6

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

4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54586990) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54586990
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H18N4O2/c1-3-6-16-13(2)22-19(17-7-4-5-12-21-17)24-18(16)23-15-10-8-14(9-11-15)20(25)26/h3-5,7-12H,1,6H2,2H3,(H,25,26)(H,22,23,24)
InChIKeyMHCWSHWAOXNNGR-UHFFFAOYSA-N
XLogP4.02
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid (CID 54586990) is 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is MHCWSHWAOXNNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-3-6-16-13(2)22-19(17-7-4-5-12-21-17)24-18(16)23-15-10-8-14(9-11-15)20(25)26/h3-5,7-12H,1,6H2,2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-prop-2-enyl-2-pyridin-2-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54586990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).