3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C11H17N3O4 — CID 136980150

IUPAC3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCOC(CNc1cc(=O)[nH]c(C)n1)CC(=O)O
InChIInChI=1S/C11H17N3O4/c1-3-18-8(4-11(16)17)6-12-9-5-10(15)14-7(2)13-9/h5,8H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyJUJKJPYREIJVTL-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.37
Rot. Bonds7

About 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136980150) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136980150
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCOC(CNc1cc(=O)[nH]c(C)n1)CC(=O)O
InChIInChI=1S/C11H17N3O4/c1-3-18-8(4-11(16)17)6-12-9-5-10(15)14-7(2)13-9/h5,8H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyJUJKJPYREIJVTL-UHFFFAOYSA-N
XLogP0.37
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845288
3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845292
ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956741
2-[4-(6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959215
2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959216
2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959217
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959218
methyl 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 136989712
methyl 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 137007730
methyl 2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 137007733
methyl 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 137007735

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136980150) is 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCOC(CNc1cc(=O)[nH]c(C)n1)CC(=O)O.
What is the InChIKey of 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is JUJKJPYREIJVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-18-8(4-11(16)17)6-12-9-5-10(15)14-7(2)13-9/h5,8H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136980150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).