7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one

C22H21F3N4O3 — CID 142916745

IUPAC7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one
SMILESCCOc1cccc(OCC(F)(F)F)c1-c1nccc(C2=CC3=C(CCNC3=O)CN2)n1
InChIInChI=1S/C22H21F3N4O3/c1-2-31-17-4-3-5-18(32-12-22(23,24)25)19(17)20-26-9-7-15(29-20)16-10-14-13(11-28-16)6-8-27-21(14)30/h3-5,7,9-10,28H,2,6,8,11-12H2,1H3,(H,27,30)
InChIKeyDLNGNXLBCHOCNY-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.24
Rot. Bonds6

About 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one

7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one (PubChem CID 142916745) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one
PubChem CID142916745
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one
SMILESCCOc1cccc(OCC(F)(F)F)c1-c1nccc(C2=CC3=C(CCNC3=O)CN2)n1
InChIInChI=1S/C22H21F3N4O3/c1-2-31-17-4-3-5-18(32-12-22(23,24)25)19(17)20-26-9-7-15(29-20)16-10-14-13(11-28-16)6-8-27-21(14)30/h3-5,7,9-10,28H,2,6,8,11-12H2,1H3,(H,27,30)
InChIKeyDLNGNXLBCHOCNY-UHFFFAOYSA-N
XLogP3.24
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one?
The IUPAC name of 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one (CID 142916745) is 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one.
What is the SMILES notation for 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one?
The canonical SMILES for 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one is CCOc1cccc(OCC(F)(F)F)c1-c1nccc(C2=CC3=C(CCNC3=O)CN2)n1.
What is the InChIKey of 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one?
The InChIKey is DLNGNXLBCHOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-2-31-17-4-3-5-18(32-12-22(23,24)25)19(17)20-26-9-7-15(29-20)16-10-14-13(11-28-16)6-8-27-21(14)30/h3-5,7,9-10,28H,2,6,8,11-12H2,1H3,(H,27,30).
What are the key properties of 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one?
7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one has a molecular weight of 446.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one is sourced from PubChem (CID 142916745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).