3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid

C21H27N3O3 — CID 159154740

IUPAC3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid
SMILESCCCCCCC(=O)N(C)c1cccc(-c2cnc(CCC(=O)O)nc2)c1
InChIInChI=1S/C21H27N3O3/c1-3-4-5-6-10-20(25)24(2)18-9-7-8-16(13-18)17-14-22-19(23-15-17)11-12-21(26)27/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,27)
InChIKeyKJSYYXDVVQGGBF-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.09
Rot. Bonds10

About 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid

3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid (PubChem CID 159154740) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid
PubChem CID159154740
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid
SMILESCCCCCCC(=O)N(C)c1cccc(-c2cnc(CCC(=O)O)nc2)c1
InChIInChI=1S/C21H27N3O3/c1-3-4-5-6-10-20(25)24(2)18-9-7-8-16(13-18)17-14-22-19(23-15-17)11-12-21(26)27/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,27)
InChIKeyKJSYYXDVVQGGBF-UHFFFAOYSA-N
XLogP4.09
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenylnonanamide
CID 54136731
N-(3-hydroxyphenyl)-N-methylnonanamide
CID 107736082
N-[3-(aminomethyl)phenyl]-N-methyldecanamide
CID 65447779
N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107735913
N-(3-cyclopentyloxyphenyl)-N-methyloctanamide
CID 70892575
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
CID 85083148
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
3-(N-octanoylanilino)propanoic acid
CID 60831115
N-decanoyl-N-methyldecanamide
CID 141076390
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid (CID 159154740) is 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid is CCCCCCC(=O)N(C)c1cccc(-c2cnc(CCC(=O)O)nc2)c1.
What is the InChIKey of 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid?
The InChIKey is KJSYYXDVVQGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-4-5-6-10-20(25)24(2)18-9-7-8-16(13-18)17-14-22-19(23-15-17)11-12-21(26)27/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid?
3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid has a molecular weight of 369.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[heptanoyl(methyl)amino]phenyl]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 159154740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).