9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C21H12F3N7O2 — CID 73438321

IUPAC9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C21H12F3N7O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10/h1-9H,(H2,25,27,28)(H,30,32,33)
InChIKeyJQQOPLRIUXGXLO-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.68
Rot. Bonds2

About 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438321) has the molecular formula C21H12F3N7O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438321
Molecular FormulaC21H12F3N7O2
Molecular Weight451.37 g/mol
Exact Mass451.10
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C21H12F3N7O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10/h1-9H,(H2,25,27,28)(H,30,32,33)
InChIKeyJQQOPLRIUXGXLO-UHFFFAOYSA-N
XLogP2.68
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438321) is 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Nc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is JQQOPLRIUXGXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N7O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10/h1-9H,(H2,25,27,28)(H,30,32,33).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 451.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).