9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione

C17H17FN2O4 — CID 129292752

IUPAC9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C17H17FN2O4/c1-9(2)4-3-7-23-12-6-5-10-8-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,21,22)
InChIKeyDPNLVAUGIRWDMR-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.94
Rot. Bonds5

About 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione

9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292752) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292752
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C17H17FN2O4/c1-9(2)4-3-7-23-12-6-5-10-8-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,21,22)
InChIKeyDPNLVAUGIRWDMR-UHFFFAOYSA-N
XLogP2.94
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 1403654
CID 1403654
CID 129279538
CID 129279538
CID 129305931
CID 129305931
CID 129292745
CID 129292745
CID 129292775
CID 129292775
CID 129292784
CID 129292784
CID 129292813
CID 129292813
CID 129279568
CID 129279568
CID 129279570
CID 129279570
CID 129292746
CID 129292746
CID 129292749
CID 129292749
CID 129292751
CID 129292751

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione (CID 129292752) is 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione is CC(C)CCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F.
What is the InChIKey of 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DPNLVAUGIRWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-9(2)4-3-7-23-12-6-5-10-8-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,21,22).
What are the key properties of 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 332.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).