3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C9H13N3O4 — CID 136958407

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NC(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-5(3-6(13)14)12-8-7(16-2)9(15)11-4-10-8/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyZXBNYBCHYMGRSJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.05
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958407) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958407
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOc1c(NC(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-5(3-6(13)14)12-8-7(16-2)9(15)11-4-10-8/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyZXBNYBCHYMGRSJ-UHFFFAOYSA-N
XLogP0.05
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958407) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is COc1c(NC(C)CC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is ZXBNYBCHYMGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(3-6(13)14)12-8-7(16-2)9(15)11-4-10-8/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).