3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid

C14H14BrN3O2 — CID 84610487

IUPAC3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN3O2/c1-18(9-7-13(19)20)14-16-8-6-12(17-14)10-2-4-11(15)5-3-10/h2-6,8H,7,9H2,1H3,(H,19,20)
InChIKeyZDADBDCZQGLBDN-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.82
Rot. Bonds5

About 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid

3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid (PubChem CID 84610487) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
PubChem CID84610487
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN3O2/c1-18(9-7-13(19)20)14-16-8-6-12(17-14)10-2-4-11(15)5-3-10/h2-6,8H,7,9H2,1H3,(H,19,20)
InChIKeyZDADBDCZQGLBDN-UHFFFAOYSA-N
XLogP2.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid (CID 84610487) is 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1nccc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The InChIKey is ZDADBDCZQGLBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-18(9-7-13(19)20)14-16-8-6-12(17-14)10-2-4-11(15)5-3-10/h2-6,8H,7,9H2,1H3,(H,19,20).
What are the key properties of 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid has a molecular weight of 336.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 84610487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).