2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

C15H23N3O2 — CID 62096386

IUPAC2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N2CCCCCC2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C15H23N3O2/c1-10(14(19)20)13-11(2)16-15(17-12(13)3)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyJDINAYYDXNAYHL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.66
Rot. Bonds3

About 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 62096386) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID62096386
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N2CCCCCC2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C15H23N3O2/c1-10(14(19)20)13-11(2)16-15(17-12(13)3)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyJDINAYYDXNAYHL-UHFFFAOYSA-N
XLogP2.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 62096386) is 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(N2CCCCCC2)nc(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is JDINAYYDXNAYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10(14(19)20)13-11(2)16-15(17-12(13)3)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 277.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62096386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).