5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid

C13H21N3O4 — CID 81078957

IUPAC5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
SMILESCOCCCC(Nc1cc(OC(C)C)ncn1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-9(2)20-12-7-11(14-8-15-12)16-10(13(17)18)5-4-6-19-3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyHKXHBMYEBUGJPZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.56
Rot. Bonds9

About 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid

5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid (PubChem CID 81078957) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
PubChem CID81078957
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
SMILESCOCCCC(Nc1cc(OC(C)C)ncn1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-9(2)20-12-7-11(14-8-15-12)16-10(13(17)18)5-4-6-19-3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyHKXHBMYEBUGJPZ-UHFFFAOYSA-N
XLogP1.56
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid (CID 81078957) is 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid is COCCCC(Nc1cc(OC(C)C)ncn1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is HKXHBMYEBUGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)20-12-7-11(14-8-15-12)16-10(13(17)18)5-4-6-19-3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 81078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).