1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione

C15H9FN2O4 — CID 51039962

IUPAC1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=C1C=C(Cn2cc(F)c(=O)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C15H9FN2O4/c16-11-7-18(15(22)17-14(11)21)6-8-5-12(19)9-3-1-2-4-10(9)13(8)20/h1-5,7H,6H2,(H,17,21,22)
InChIKeyGVCMIKYOEKANSW-UHFFFAOYSA-N
MW300.25 g/mol
LogP0.68
Rot. Bonds2

About 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione

1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 51039962) has the molecular formula C15H9FN2O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID51039962
Molecular FormulaC15H9FN2O4
Molecular Weight300.25 g/mol
Exact Mass300.05
IUPAC Name1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=C1C=C(Cn2cc(F)c(=O)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C15H9FN2O4/c16-11-7-18(15(22)17-14(11)21)6-8-5-12(19)9-3-1-2-4-10(9)13(8)20/h1-5,7H,6H2,(H,17,21,22)
InChIKeyGVCMIKYOEKANSW-UHFFFAOYSA-N
XLogP0.68
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461186
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
CID 139145273
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
3-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78945067
5-fluoro-1-(2-oxo-3-phenylpropyl)pyrimidine-2,4-dione
CID 55219097
1-[(2-chloro-4-pyridinyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 55219093
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
CID 10877537
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
1-[(4-amino-2-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 63557584
5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
CID 171988633

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione (CID 51039962) is 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione is O=C1C=C(Cn2cc(F)c(=O)[nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is GVCMIKYOEKANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4/c16-11-7-18(15(22)17-14(11)21)6-8-5-12(19)9-3-1-2-4-10(9)13(8)20/h1-5,7H,6H2,(H,17,21,22).
What are the key properties of 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione?
1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 300.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dioxonaphthalen-2-yl)methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 51039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).