9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde

C26H19ClF3N4O3+ — CID 123497596

IUPAC9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde
SMILESCOc1ccc(CN2C[N+](C=O)(c3cccc(C(F)(F)F)c3)c3c(cnc4ccc(Cl)nc34)C2=O)cc1
InChIInChI=1S/C26H19ClF3N4O3/c1-37-19-7-5-16(6-8-19)13-33-14-34(15-35,18-4-2-3-17(11-18)26(28,29)30)24-20(25(33)36)12-31-21-9-10-22(27)32-23(21)24/h2-12,15H,13-14H2,1H3/q+1
InChIKeyMCNGXPUMHUTSPA-UHFFFAOYSA-N
MW527.91 g/mol
LogP5.72
Rot. Bonds5

About 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde

9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde (PubChem CID 123497596) has the molecular formula C26H19ClF3N4O3+ and a molecular weight of 527.91 g/mol. Its IUPAC name is 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde
PubChem CID123497596
Molecular FormulaC26H19ClF3N4O3+
Molecular Weight527.91 g/mol
Exact Mass527.11
IUPAC Name9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde
SMILESCOc1ccc(CN2C[N+](C=O)(c3cccc(C(F)(F)F)c3)c3c(cnc4ccc(Cl)nc34)C2=O)cc1
InChIInChI=1S/C26H19ClF3N4O3/c1-37-19-7-5-16(6-8-19)13-33-14-34(15-35,18-4-2-3-17(11-18)26(28,29)30)24-20(25(33)36)12-31-21-9-10-22(27)32-23(21)24/h2-12,15H,13-14H2,1H3/q+1
InChIKeyMCNGXPUMHUTSPA-UHFFFAOYSA-N
XLogP5.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.91
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde?
The IUPAC name of 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde (CID 123497596) is 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde.
What is the SMILES notation for 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde?
The canonical SMILES for 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde is COc1ccc(CN2C[N+](C=O)(c3cccc(C(F)(F)F)c3)c3c(cnc4ccc(Cl)nc34)C2=O)cc1.
What is the InChIKey of 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde?
The InChIKey is MCNGXPUMHUTSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N4O3/c1-37-19-7-5-16(6-8-19)13-33-14-34(15-35,18-4-2-3-17(11-18)26(28,29)30)24-20(25(33)36)12-31-21-9-10-22(27)32-23(21)24/h2-12,15H,13-14H2,1H3/q+1.
What are the key properties of 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde?
9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde has a molecular weight of 527.91 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-[(4-methoxyphenyl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrimido[5,4-c][1,5]naphthyridin-1-ium-1-carbaldehyde is sourced from PubChem (CID 123497596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).