3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid

C11H17N3O2 — CID 122059415

IUPAC3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(C)c(C)c(N(C)CCC(=O)O)n1
InChIInChI=1S/C11H17N3O2/c1-7-8(2)12-9(3)13-11(7)14(4)6-5-10(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyYHQLIPMXMDDQMH-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.31
Rot. Bonds4

About 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid

3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 122059415) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid
PubChem CID122059415
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid
SMILESCc1nc(C)c(C)c(N(C)CCC(=O)O)n1
InChIInChI=1S/C11H17N3O2/c1-7-8(2)12-9(3)13-11(7)14(4)6-5-10(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyYHQLIPMXMDDQMH-UHFFFAOYSA-N
XLogP1.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid (CID 122059415) is 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid is Cc1nc(C)c(C)c(N(C)CCC(=O)O)n1.
What is the InChIKey of 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is YHQLIPMXMDDQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7-8(2)12-9(3)13-11(7)14(4)6-5-10(15)16/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid?
3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122059415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).