3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid

C14H14BrN3O2 — CID 116977773

IUPAC3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H14BrN3O2/c1-18(7-6-13(19)20)14-16-8-11(9-17-14)10-2-4-12(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyCWOMKWLJHLEAMZ-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.82
Rot. Bonds5

About 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid

3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid (PubChem CID 116977773) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
PubChem CID116977773
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H14BrN3O2/c1-18(7-6-13(19)20)14-16-8-11(9-17-14)10-2-4-12(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyCWOMKWLJHLEAMZ-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-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid (CID 116977773) is 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1ncc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
The InChIKey is CWOMKWLJHLEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-18(7-6-13(19)20)14-16-8-11(9-17-14)10-2-4-12(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid?
3-[[5-(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-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 116977773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).