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

C11H17N3O4 — CID 136958361

IUPAC6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCOc1c(NCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-18-9-10(13-7-14-11(9)17)12-6-4-2-3-5-8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyYOWQJVTWGSCSHA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.84
Rot. Bonds8

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

6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958361) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958361
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCOc1c(NCCCCCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-18-9-10(13-7-14-11(9)17)12-6-4-2-3-5-8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyYOWQJVTWGSCSHA-UHFFFAOYSA-N
XLogP0.84
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958361) is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is COc1c(NCCCCCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is YOWQJVTWGSCSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-18-9-10(13-7-14-11(9)17)12-6-4-2-3-5-8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).