2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one

C23H14F3N5O2 — CID 122642329

IUPAC2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
SMILESO=c1ccc2cnc3ccc(-c4cnc(CO)nc4)nc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)15-2-1-3-16(8-15)31-20(33)7-4-13-9-27-18-6-5-17(30-21(18)22(13)31)14-10-28-19(12-32)29-11-14/h1-11,32H,12H2
InChIKeyOCGTZLWDSMUOBR-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.90
Rot. Bonds3

About 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one

2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one (PubChem CID 122642329) has the molecular formula C23H14F3N5O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
PubChem CID122642329
Molecular FormulaC23H14F3N5O2
Molecular Weight449.39 g/mol
Exact Mass449.11
IUPAC Name2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
SMILESO=c1ccc2cnc3ccc(-c4cnc(CO)nc4)nc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)15-2-1-3-16(8-15)31-20(33)7-4-13-9-27-18-6-5-17(30-21(18)22(13)31)14-10-28-19(12-32)29-11-14/h1-11,32H,12H2
InChIKeyOCGTZLWDSMUOBR-UHFFFAOYSA-N
XLogP3.90
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The IUPAC name of 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one (CID 122642329) is 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one is O=c1ccc2cnc3ccc(-c4cnc(CO)nc4)nc3c2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
The InChIKey is OCGTZLWDSMUOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2/c24-23(25,26)15-2-1-3-16(8-15)31-20(33)7-4-13-9-27-18-6-5-17(30-21(18)22(13)31)14-10-28-19(12-32)29-11-14/h1-11,32H,12H2.
What are the key properties of 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one?
2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one has a molecular weight of 449.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrimidin-5-yl]-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one is sourced from PubChem (CID 122642329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).