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

C18H10ClF3N4O2 — CID 90077549

IUPAC9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(Cl)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H10ClF3N4O2/c1-25-16(27)11-8-23-12-5-6-13(19)24-14(12)15(11)26(17(25)28)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3
InChIKeyVCGLYWZVZUAAPL-UHFFFAOYSA-N
MW406.75 g/mol
LogP3.30
Rot. Bonds1

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

9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077549) has the molecular formula C18H10ClF3N4O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077549
Molecular FormulaC18H10ClF3N4O2
Molecular Weight406.75 g/mol
Exact Mass406.04
IUPAC Name9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(Cl)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C18H10ClF3N4O2/c1-25-16(27)11-8-23-12-5-6-13(19)24-14(12)15(11)26(17(25)28)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3
InChIKeyVCGLYWZVZUAAPL-UHFFFAOYSA-N
XLogP3.30
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077549) is 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1c(=O)c2cnc3ccc(Cl)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is VCGLYWZVZUAAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2/c1-25-16(27)11-8-23-12-5-6-13(19)24-14(12)15(11)26(17(25)28)10-4-2-3-9(7-10)18(20,21)22/h2-8H,1H3.
What are the key properties of 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 406.75 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).