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

C24H15F3N6O4 — CID 90077729

IUPAC9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)n(CN=O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H15F3N6O4/c1-37-19-8-5-13(10-29-19)17-6-7-18-20(31-17)21-16(11-28-18)22(34)32(12-30-36)23(35)33(21)15-4-2-3-14(9-15)24(25,26)27/h2-11H,12H2,1H3
InChIKeyUJPSJSIMMSOCLK-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.91
Rot. Bonds5

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

9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077729) has the molecular formula C24H15F3N6O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077729
Molecular FormulaC24H15F3N6O4
Molecular Weight508.42 g/mol
Exact Mass508.11
IUPAC Name9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)n(CN=O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H15F3N6O4/c1-37-19-8-5-13(10-29-19)17-6-7-18-20(31-17)21-16(11-28-18)22(34)32(12-30-36)23(35)33(21)15-4-2-3-14(9-15)24(25,26)27/h2-11H,12H2,1H3
InChIKeyUJPSJSIMMSOCLK-UHFFFAOYSA-N
XLogP3.91
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077729) is 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is COc1ccc(-c2ccc3ncc4c(=O)n(CN=O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is UJPSJSIMMSOCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O4/c1-37-19-8-5-13(10-29-19)17-6-7-18-20(31-17)21-16(11-28-18)22(34)32(12-30-36)23(35)33(21)15-4-2-3-14(9-15)24(25,26)27/h2-11H,12H2,1H3.
What are the key properties of 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 508.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxy-3-pyridinyl)-3-(nitrosomethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).