9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C25H16ClF3N4O3 — CID 90077618

IUPAC9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cnc4ccc(Cl)nc4c3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-36-17-7-5-14(6-8-17)13-32-23(34)18-12-30-19-9-10-20(26)31-21(19)22(18)33(24(32)35)16-4-2-3-15(11-16)25(27,28)29/h2-12H,13H2,1H3
InChIKeySMTQMRLJDMIBOV-UHFFFAOYSA-N
MW512.88 g/mol
LogP4.82
Rot. Bonds4

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

9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077618) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077618
Molecular FormulaC25H16ClF3N4O3
Molecular Weight512.88 g/mol
Exact Mass512.09
IUPAC Name9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cnc4ccc(Cl)nc4c3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C25H16ClF3N4O3/c1-36-17-7-5-14(6-8-17)13-32-23(34)18-12-30-19-9-10-20(26)31-21(19)22(18)33(24(32)35)16-4-2-3-15(11-16)25(27,28)29/h2-12H,13H2,1H3
InChIKeySMTQMRLJDMIBOV-UHFFFAOYSA-N
XLogP4.82
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077618) is 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is COc1ccc(Cn2c(=O)c3cnc4ccc(Cl)nc4c3n(-c3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is SMTQMRLJDMIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c1-36-17-7-5-14(6-8-17)13-32-23(34)18-12-30-19-9-10-20(26)31-21(19)22(18)33(24(32)35)16-4-2-3-15(11-16)25(27,28)29/h2-12H,13H2,1H3.
What are the key properties of 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 512.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).