3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid

C15H17N3O2 — CID 122044243

IUPAC3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
SMILESCc1nccc(CNc2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C15H17N3O2/c1-11-16-8-7-14(18-11)10-17-13-4-2-3-12(9-13)5-6-15(19)20/h2-4,7-9,17H,5-6,10H2,1H3,(H,19,20)
InChIKeyJKYVIBMGXYGYPM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.41
Rot. Bonds6

About 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid

3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid (PubChem CID 122044243) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
PubChem CID122044243
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
SMILESCc1nccc(CNc2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C15H17N3O2/c1-11-16-8-7-14(18-11)10-17-13-4-2-3-12(9-13)5-6-15(19)20/h2-4,7-9,17H,5-6,10H2,1H3,(H,19,20)
InChIKeyJKYVIBMGXYGYPM-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044219
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500
tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
CID 107240029
2-methyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrimidine
CID 62749480
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-butan-2-yloxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62749146
N-[(2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62747530
N-ethyl-4-[(2-methylpyrimidin-4-yl)methylamino]pyridine-2-carboxamide
CID 61016724
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid (CID 122044243) is 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid is Cc1nccc(CNc2cccc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid?
The InChIKey is JKYVIBMGXYGYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-16-8-7-14(18-11)10-17-13-4-2-3-12(9-13)5-6-15(19)20/h2-4,7-9,17H,5-6,10H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid?
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).