3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid

C12H17N3O2 — CID 61236046

IUPAC3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid
SMILESCCc1cc(N(CCC(=O)O)C2CC2)ncn1
InChIInChI=1S/C12H17N3O2/c1-2-9-7-11(14-8-13-9)15(10-3-4-10)6-5-12(16)17/h7-8,10H,2-6H2,1H3,(H,16,17)
InChIKeyBVKFRDKOROPOFD-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.48
Rot. Bonds6

About 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid

3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 61236046) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid
PubChem CID61236046
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid
SMILESCCc1cc(N(CCC(=O)O)C2CC2)ncn1
InChIInChI=1S/C12H17N3O2/c1-2-9-7-11(14-8-13-9)15(10-3-4-10)6-5-12(16)17/h7-8,10H,2-6H2,1H3,(H,16,17)
InChIKeyBVKFRDKOROPOFD-UHFFFAOYSA-N
XLogP1.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid (CID 61236046) is 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid is CCc1cc(N(CCC(=O)O)C2CC2)ncn1.
What is the InChIKey of 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is BVKFRDKOROPOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-9-7-11(14-8-13-9)15(10-3-4-10)6-5-12(16)17/h7-8,10H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid?
3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 235.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(6-ethylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 61236046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).