2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C19H18F2N2O5 — CID 59304762

IUPAC2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCCOc3cccc(C(C)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C19H18F2N2O5/c1-3-11-9-14(24)28-17-15(11)16(25)22-18(23-17)27-8-7-26-13-6-4-5-12(10-13)19(2,20)21/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23,25)
InChIKeyYIZCPMFIZYQMMT-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59304762) has the molecular formula C19H18F2N2O5 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59304762
Molecular FormulaC19H18F2N2O5
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCCOc3cccc(C(C)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C19H18F2N2O5/c1-3-11-9-14(24)28-17-15(11)16(25)22-18(23-17)27-8-7-26-13-6-4-5-12(10-13)19(2,20)21/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23,25)
InChIKeyYIZCPMFIZYQMMT-UHFFFAOYSA-N
XLogP3.01
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59304762) is 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCCOc3cccc(C(C)(F)F)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YIZCPMFIZYQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5/c1-3-11-9-14(24)28-17-15(11)16(25)22-18(23-17)27-8-7-26-13-6-4-5-12(10-13)19(2,20)21/h4-6,9-10H,3,7-8H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 392.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59304762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).