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

C22H13F3N6O3 — CID 73438373

IUPAC9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(CO)nc3)nc12
InChIInChI=1S/C22H13F3N6O3/c23-22(24,25)12-2-1-3-13(6-12)31-19-14(20(33)30-21(31)34)9-26-16-5-4-15(29-18(16)19)11-7-27-17(10-32)28-8-11/h1-9,32H,10H2,(H,30,33,34)
InChIKeyQNGPXMOWRNVJGP-UHFFFAOYSA-N
MW466.38 g/mol
LogP2.59
Rot. Bonds3

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

9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438373) has the molecular formula C22H13F3N6O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438373
Molecular FormulaC22H13F3N6O3
Molecular Weight466.38 g/mol
Exact Mass466.10
IUPAC Name9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(CO)nc3)nc12
InChIInChI=1S/C22H13F3N6O3/c23-22(24,25)12-2-1-3-13(6-12)31-19-14(20(33)30-21(31)34)9-26-16-5-4-15(29-18(16)19)11-7-27-17(10-32)28-8-11/h1-9,32H,10H2,(H,30,33,34)
InChIKeyQNGPXMOWRNVJGP-UHFFFAOYSA-N
XLogP2.59
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.59
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-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438373) is 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(CO)nc3)nc12.
What is the InChIKey of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is QNGPXMOWRNVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6O3/c23-22(24,25)12-2-1-3-13(6-12)31-19-14(20(33)30-21(31)34)9-26-16-5-4-15(29-18(16)19)11-7-27-17(10-32)28-8-11/h1-9,32H,10H2,(H,30,33,34).
What are the key properties of 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 466.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).