(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate

C12H7FN2O5 — CID 70613363

IUPAC(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ncc(F)c(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H7FN2O5/c13-7-4-14-12(15-10(7)16)20-11(17)6-1-2-8-9(3-6)19-5-18-8/h1-4H,5H2,(H,14,15,16)
InChIKeyCDIQHFYQRLWODI-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.86
Rot. Bonds2

About (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate

(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 70613363) has the molecular formula C12H7FN2O5 and a molecular weight of 278.19 g/mol. Its IUPAC name is (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID70613363
Molecular FormulaC12H7FN2O5
Molecular Weight278.19 g/mol
Exact Mass278.03
IUPAC Name(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ncc(F)c(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H7FN2O5/c13-7-4-14-12(15-10(7)16)20-11(17)6-1-2-8-9(3-6)19-5-18-8/h1-4H,5H2,(H,14,15,16)
InChIKeyCDIQHFYQRLWODI-UHFFFAOYSA-N
XLogP0.86
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
CID 174580604
(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
CID 18695258
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 8025609
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
CID 59303845
CID 59303845
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 88987144
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate (CID 70613363) is (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate is O=C(Oc1ncc(F)c(=O)[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is CDIQHFYQRLWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O5/c13-7-4-14-12(15-10(7)16)20-11(17)6-1-2-8-9(3-6)19-5-18-8/h1-4H,5H2,(H,14,15,16).
What are the key properties of (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate?
(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 278.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 70613363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).