9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C23H14F3N5O3 — CID 73438210

IUPAC9-[6-(hydroxymethyl)-3-pyridinyl]-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(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)13-2-1-3-15(8-13)31-20-16(21(33)30-22(31)34)10-28-18-7-6-17(29-19(18)20)12-4-5-14(11-32)27-9-12/h1-10,32H,11H2,(H,30,33,34)
InChIKeyVTUNPWKUZAVGHN-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.20
Rot. Bonds3

About 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438210) has the molecular formula C23H14F3N5O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438210
Molecular FormulaC23H14F3N5O3
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Name9-[6-(hydroxymethyl)-3-pyridinyl]-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(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)13-2-1-3-15(8-13)31-20-16(21(33)30-22(31)34)10-28-18-7-6-17(29-19(18)20)12-4-5-14(11-32)27-9-12/h1-10,32H,11H2,(H,30,33,34)
InChIKeyVTUNPWKUZAVGHN-UHFFFAOYSA-N
XLogP3.20
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438210) is 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-[6-(hydroxymethyl)-3-pyridinyl]-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(-c3ccc(CO)nc3)nc12.
What is the InChIKey of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is VTUNPWKUZAVGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3/c24-23(25,26)13-2-1-3-15(8-13)31-20-16(21(33)30-22(31)34)10-28-18-7-6-17(29-19(18)20)12-4-5-14(11-32)27-9-12/h1-10,32H,11H2,(H,30,33,34).
What are the key properties of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 465.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).