methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate

C14H20FN3O4 — CID 139518888

IUPACmethyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H20FN3O4/c1-22-12(20)8-6-4-2-3-5-7-11(19)17-13-10(15)9-16-14(21)18-13/h9H,2-8H2,1H3,(H2,16,17,18,19,21)
InChIKeyJSQVDKZXOPTURR-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.75
Rot. Bonds9

About methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate

methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate (PubChem CID 139518888) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate
PubChem CID139518888
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Namemethyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H20FN3O4/c1-22-12(20)8-6-4-2-3-5-7-11(19)17-13-10(15)9-16-14(21)18-13/h9H,2-8H2,1H3,(H2,16,17,18,19,21)
InChIKeyJSQVDKZXOPTURR-UHFFFAOYSA-N
XLogP1.75
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate 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 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate?
The IUPAC name of methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate (CID 139518888) is methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate.
What is the SMILES notation for methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate?
The canonical SMILES for methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate is COC(=O)CCCCCCCC(=O)Nc1[nH]c(=O)ncc1F.
What is the InChIKey of methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate?
The InChIKey is JSQVDKZXOPTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4/c1-22-12(20)8-6-4-2-3-5-7-11(19)17-13-10(15)9-16-14(21)18-13/h9H,2-8H2,1H3,(H2,16,17,18,19,21).
What are the key properties of methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate?
methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate has a molecular weight of 313.33 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate is sourced from PubChem (CID 139518888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).