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

C11H17N3O3 — CID 136958384

IUPAC7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O3/c15-10-7-9(13-8-14-10)12-6-4-2-1-3-5-11(16)17/h7-8H,1-6H2,(H,16,17)(H2,12,13,14,15)
InChIKeyBZNFWEAJLCWUBK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.22
Rot. Bonds8

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

7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958384) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958384
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O3/c15-10-7-9(13-8-14-10)12-6-4-2-1-3-5-11(16)17/h7-8H,1-6H2,(H,16,17)(H2,12,13,14,15)
InChIKeyBZNFWEAJLCWUBK-UHFFFAOYSA-N
XLogP1.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958384) is 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is O=C(O)CCCCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is BZNFWEAJLCWUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c15-10-7-9(13-8-14-10)12-6-4-2-1-3-5-11(16)17/h7-8H,1-6H2,(H,16,17)(H2,12,13,14,15).
What are the key properties of 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).