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

C24H13F3N6O2 — CID 140686185

IUPAC9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)n(C)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H13F3N6O2/c1-28-19-9-6-13(11-30-19)17-7-8-18-20(31-17)21-16(12-29-18)22(34)32(2)23(35)33(21)15-5-3-4-14(10-15)24(25,26)27/h3-12H,2H3
InChIKeyBYWZJCRSESLNGX-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.26
Rot. Bonds2

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

9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 140686185) has the molecular formula C24H13F3N6O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID140686185
Molecular FormulaC24H13F3N6O2
Molecular Weight474.40 g/mol
Exact Mass474.11
IUPAC Name9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)n(C)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H13F3N6O2/c1-28-19-9-6-13(11-30-19)17-7-8-18-20(31-17)21-16(12-29-18)22(34)32(2)23(35)33(21)15-5-3-4-14(10-15)24(25,26)27/h3-12H,2H3
InChIKeyBYWZJCRSESLNGX-UHFFFAOYSA-N
XLogP4.26
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 140686185) is 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is [C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)n(C)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is BYWZJCRSESLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N6O2/c1-28-19-9-6-13(11-30-19)17-7-8-18-20(31-17)21-16(12-29-18)22(34)32(2)23(35)33(21)15-5-3-4-14(10-15)24(25,26)27/h3-12H,2H3.
What are the key properties of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 474.40 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 140686185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).