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

C11H15N3O2 — CID 83838248

IUPAC3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccnc(C2CC2)n1
InChIInChI=1S/C11H15N3O2/c1-14(7-5-10(15)16)9-4-6-12-11(13-9)8-2-3-8/h4,6,8H,2-3,5,7H2,1H3,(H,15,16)
InChIKeyVOCBVNBFNUIPJZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds5

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

3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid (PubChem CID 83838248) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid
PubChem CID83838248
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccnc(C2CC2)n1
InChIInChI=1S/C11H15N3O2/c1-14(7-5-10(15)16)9-4-6-12-11(13-9)8-2-3-8/h4,6,8H,2-3,5,7H2,1H3,(H,15,16)
InChIKeyVOCBVNBFNUIPJZ-UHFFFAOYSA-N
XLogP1.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid (CID 83838248) is 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid is CN(CCC(=O)O)c1ccnc(C2CC2)n1.
What is the InChIKey of 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid?
The InChIKey is VOCBVNBFNUIPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14(7-5-10(15)16)9-4-6-12-11(13-9)8-2-3-8/h4,6,8H,2-3,5,7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid?
3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 83838248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).