3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid

C13H21N3O3 — CID 66331970

IUPAC3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid
SMILESCCCOc1cc(N(CC)C(C)CC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-4-6-19-12-8-11(14-9-15-12)16(5-2)10(3)7-13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyGIGFQTJHJLJAKR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.95
Rot. Bonds8

About 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid

3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid (PubChem CID 66331970) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid
PubChem CID66331970
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid
SMILESCCCOc1cc(N(CC)C(C)CC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-4-6-19-12-8-11(14-9-15-12)16(5-2)10(3)7-13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyGIGFQTJHJLJAKR-UHFFFAOYSA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid (CID 66331970) is 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid is CCCOc1cc(N(CC)C(C)CC(=O)O)ncn1.
What is the InChIKey of 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid?
The InChIKey is GIGFQTJHJLJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-6-19-12-8-11(14-9-15-12)16(5-2)10(3)7-13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid?
3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-propoxypyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 66331970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).