4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid

C21H21N3O2 — CID 54579989

IUPAC4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid
SMILESCCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h4-6,8-13H,3,7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyKWFCJFTZAXQGSP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.85
Rot. Bonds6

About 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid

4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54579989) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54579989
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid
SMILESCCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h4-6,8-13H,3,7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyKWFCJFTZAXQGSP-UHFFFAOYSA-N
XLogP4.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid (CID 54579989) is 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid is CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is KWFCJFTZAXQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h4-6,8-13H,3,7H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-phenyl-5-propylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54579989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).