8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione

C17H17FN2O4 — CID 129292751

IUPAC8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)CCOc1cc2oc3nc(=O)[nH]c(=O)c-3cc2cc1F
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)4-5-23-13-8-12-9(7-11(13)18)6-10-14(21)19-16(22)20-15(10)24-12/h6-8H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyMQVVNTFFPUICGD-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.94
Rot. Bonds3

About 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione

8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292751) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292751
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)CCOc1cc2oc3nc(=O)[nH]c(=O)c-3cc2cc1F
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)4-5-23-13-8-12-9(7-11(13)18)6-10-14(21)19-16(22)20-15(10)24-12/h6-8H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyMQVVNTFFPUICGD-UHFFFAOYSA-N
XLogP2.94
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione (CID 129292751) is 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione is CC(C)(C)CCOc1cc2oc3nc(=O)[nH]c(=O)c-3cc2cc1F.
What is the InChIKey of 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MQVVNTFFPUICGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(2,3)4-5-23-13-8-12-9(7-11(13)18)6-10-14(21)19-16(22)20-15(10)24-12/h6-8H,4-5H2,1-3H3,(H,19,21,22).
What are the key properties of 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione?
8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 332.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbutoxy)-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).