2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid

C13H21N3O2 — CID 122058289

IUPAC2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(Nc1cc(C(C)C)nc(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-7(2)10-6-11(14-9(5)13(17)18)16-12(15-10)8(3)4/h6-9H,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyIPQAMQKXGRBZJP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.61
Rot. Bonds5

About 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid

2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 122058289) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID122058289
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(Nc1cc(C(C)C)nc(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-7(2)10-6-11(14-9(5)13(17)18)16-12(15-10)8(3)4/h6-9H,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyIPQAMQKXGRBZJP-UHFFFAOYSA-N
XLogP2.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid (CID 122058289) is 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid is CC(Nc1cc(C(C)C)nc(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is IPQAMQKXGRBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-7(2)10-6-11(14-9(5)13(17)18)16-12(15-10)8(3)4/h6-9H,1-5H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 122058289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).