4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid

C13H21N3O4 — CID 136958988

IUPAC4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-9(4-5-10(17)18)6-7-14-12-11(20-2)13(19)16-8-15-12/h8-9H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyCWKDJLUDQFMLHA-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds9

About 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid

4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958988) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958988
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-9(4-5-10(17)18)6-7-14-12-11(20-2)13(19)16-8-15-12/h8-9H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyCWKDJLUDQFMLHA-UHFFFAOYSA-N
XLogP1.47
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958988) is 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is CCC(CCNc1nc[nH]c(=O)c1OC)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is CWKDJLUDQFMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-9(4-5-10(17)18)6-7-14-12-11(20-2)13(19)16-8-15-12/h8-9H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).