3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid

C14H15N3O2 — CID 116902337

IUPAC3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
SMILESCc1ccccc1-c1ccnc(C(N)CC(=O)O)n1
InChIInChI=1S/C14H15N3O2/c1-9-4-2-3-5-10(9)12-6-7-16-14(17-12)11(15)8-13(18)19/h2-7,11H,8,15H2,1H3,(H,18,19)
InChIKeyFAZFYCFFFXVVAN-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid

3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid (PubChem CID 116902337) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
PubChem CID116902337
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
SMILESCc1ccccc1-c1ccnc(C(N)CC(=O)O)n1
InChIInChI=1S/C14H15N3O2/c1-9-4-2-3-5-10(9)12-6-7-16-14(17-12)11(15)8-13(18)19/h2-7,11H,8,15H2,1H3,(H,18,19)
InChIKeyFAZFYCFFFXVVAN-UHFFFAOYSA-N
XLogP1.93
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid (CID 116902337) is 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid is Cc1ccccc1-c1ccnc(C(N)CC(=O)O)n1.
What is the InChIKey of 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid?
The InChIKey is FAZFYCFFFXVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-4-2-3-5-10(9)12-6-7-16-14(17-12)11(15)8-13(18)19/h2-7,11H,8,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid?
3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 116902337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).