7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

C11H18N4O3 — CID 136958383

IUPAC7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESNc1c(NCCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H18N4O3/c12-9-10(14-7-15-11(9)18)13-6-4-2-1-3-5-8(16)17/h7H,1-6,12H2,(H,16,17)(H2,13,14,15,18)
InChIKeyMCQVYIAIJUSGOD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.80
Rot. Bonds8

About 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958383) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958383
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESNc1c(NCCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H18N4O3/c12-9-10(14-7-15-11(9)18)13-6-4-2-1-3-5-8(16)17/h7H,1-6,12H2,(H,16,17)(H2,13,14,15,18)
InChIKeyMCQVYIAIJUSGOD-UHFFFAOYSA-N
XLogP0.80
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.80
H-Bond Donors ≤ 54
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 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958383) is 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is Nc1c(NCCCCCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is MCQVYIAIJUSGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c12-9-10(14-7-15-11(9)18)13-6-4-2-1-3-5-8(16)17/h7H,1-6,12H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).