5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid

C11H17N3O4 — CID 136972400

IUPAC5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCOc1c(NCCCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7(11(16)17)4-3-5-12-9-8(18-2)10(15)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyZWTBBUUJMILXFY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.69
Rot. Bonds7

About 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid

5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid (PubChem CID 136972400) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
PubChem CID136972400
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCOc1c(NCCCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7(11(16)17)4-3-5-12-9-8(18-2)10(15)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyZWTBBUUJMILXFY-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid (CID 136972400) is 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid is COc1c(NCCCC(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
The InChIKey is ZWTBBUUJMILXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(11(16)17)4-3-5-12-9-8(18-2)10(15)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid?
5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 136972400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).