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

C9H14N4O4 — CID 136845291

IUPAC4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nc[nH]c(=O)c1N)CC(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-5(2-6(14)15)3-11-8-7(10)9(16)13-4-12-8/h4-5H,2-3,10H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMHJDBDWYBVTWFF-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.75
Rot. Bonds6

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

4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (PubChem CID 136845291) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
PubChem CID136845291
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nc[nH]c(=O)c1N)CC(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-5(2-6(14)15)3-11-8-7(10)9(16)13-4-12-8/h4-5H,2-3,10H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMHJDBDWYBVTWFF-UHFFFAOYSA-N
XLogP-0.75
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (CID 136845291) is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is COC(CNc1nc[nH]c(=O)c1N)CC(=O)O.
What is the InChIKey of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The InChIKey is MHJDBDWYBVTWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-5(2-6(14)15)3-11-8-7(10)9(16)13-4-12-8/h4-5H,2-3,10H2,1H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 136845291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).