methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate

C11H18N4O3 — CID 136989652

IUPACmethyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C11H18N4O3/c1-18-8(16)5-3-2-4-6-13-10-9(12)11(17)15-7-14-10/h7H,2-6,12H2,1H3,(H2,13,14,15,17)
InChIKeyOVKIZQKOUPHLLN-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.50
Rot. Bonds7

About methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate

methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate (PubChem CID 136989652) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
PubChem CID136989652
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C11H18N4O3/c1-18-8(16)5-3-2-4-6-13-10-9(12)11(17)15-7-14-10/h7H,2-6,12H2,1H3,(H2,13,14,15,17)
InChIKeyOVKIZQKOUPHLLN-UHFFFAOYSA-N
XLogP0.50
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate 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 methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate (CID 136989652) is methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1nc[nH]c(=O)c1N.
What is the InChIKey of methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The InChIKey is OVKIZQKOUPHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-18-8(16)5-3-2-4-6-13-10-9(12)11(17)15-7-14-10/h7H,2-6,12H2,1H3,(H2,13,14,15,17).
What are the key properties of methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate has a molecular weight of 254.29 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 136989652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).