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

C9H13N3O4 — CID 136958755

IUPAC4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-3-2-6(9(14)15)12-7-4-8(13)11-5-10-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyIAFBYORBZQXBGO-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.33
Rot. Bonds6

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

4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958755) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958755
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOCCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-3-2-6(9(14)15)12-7-4-8(13)11-5-10-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyIAFBYORBZQXBGO-UHFFFAOYSA-N
XLogP-0.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901119
3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958403
2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958425
2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958432
2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958471
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958670
2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958705
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid
CID 136958754
4-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958756
4-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958758
4-methoxy-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958759
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methoxybutanoic acid
CID 136958760

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958755) is 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is COCCC(Nc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is IAFBYORBZQXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-3-2-6(9(14)15)12-7-4-8(13)11-5-10-7/h4-6H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).