9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one

C16H17FN2O5 — CID 129305931

IUPAC9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOCCCCOc1ccc2c(c1F)OC1=NC(O)NC(=O)C1=C2
InChIInChI=1S/C16H17FN2O5/c1-22-6-2-3-7-23-11-5-4-9-8-10-14(20)18-16(21)19-15(10)24-13(9)12(11)17/h4-5,8,16,21H,2-3,6-7H2,1H3,(H,18,20)
InChIKeySGXCOGXOWNWQAN-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.21
Rot. Bonds6

About 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one

9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 129305931) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID129305931
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCOCCCCOc1ccc2c(c1F)OC1=NC(O)NC(=O)C1=C2
InChIInChI=1S/C16H17FN2O5/c1-22-6-2-3-7-23-11-5-4-9-8-10-14(20)18-16(21)19-15(10)24-13(9)12(11)17/h4-5,8,16,21H,2-3,6-7H2,1H3,(H,18,20)
InChIKeySGXCOGXOWNWQAN-UHFFFAOYSA-N
XLogP1.21
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-hexyl-N-methyl-7-oxochromene-3-carboxamide
CID 135432322
3-Butyl-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129279538
7-Fluoro-8-[3-(2-methoxyethoxy)propoxy]chromeno[2,3-d]pyrimidine-2,4-dione
CID 129279568
8-Ethoxy-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129279570
8-(2,2-Dimethylpropoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129292746
9-Fluoro-8-methoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292749
8-(3,3-Dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129292751
9-Fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292752
9-Fluoro-8-[2-(2-methoxyethoxy)ethoxy]chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292755
7-Fluoro-8-[2-(2-methoxyethoxy)ethoxy]chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292757
7-Fluoro-8-methoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292758
7-Fluoro-8-(4-methoxybutoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292765

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 129305931) is 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one is COCCCCOc1ccc2c(c1F)OC1=NC(O)NC(=O)C1=C2.
What is the InChIKey of 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is SGXCOGXOWNWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-22-6-2-3-7-23-11-5-4-9-8-10-14(20)18-16(21)19-15(10)24-13(9)12(11)17/h4-5,8,16,21H,2-3,6-7H2,1H3,(H,18,20).
What are the key properties of 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one?
9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 336.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-hydroxy-8-(4-methoxybutoxy)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129305931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).