5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C16H16FN3O4 — CID 77092998

IUPAC5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC(Oc3ccccc3F)C2)c1=O
InChIInChI=1S/C16H16FN3O4/c1-19-15(22)10(7-18-16(19)23)6-14(21)20-8-11(9-20)24-13-5-3-2-4-12(13)17/h2-5,7,11H,6,8-9H2,1H3,(H,18,23)
InChIKeyLYIYEFPZKNMPHA-UHFFFAOYSA-N
MW333.32 g/mol
LogP0.05
Rot. Bonds4

About 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 77092998) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID77092998
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC(Oc3ccccc3F)C2)c1=O
InChIInChI=1S/C16H16FN3O4/c1-19-15(22)10(7-18-16(19)23)6-14(21)20-8-11(9-20)24-13-5-3-2-4-12(13)17/h2-5,7,11H,6,8-9H2,1H3,(H,18,23)
InChIKeyLYIYEFPZKNMPHA-UHFFFAOYSA-N
XLogP0.05
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 77092998) is 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CC(Oc3ccccc3F)C2)c1=O.
What is the InChIKey of 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is LYIYEFPZKNMPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-19-15(22)10(7-18-16(19)23)6-14(21)20-8-11(9-20)24-13-5-3-2-4-12(13)17/h2-5,7,11H,6,8-9H2,1H3,(H,18,23).
What are the key properties of 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 333.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 77092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).