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

C22H13F3N6O2S — CID 73438376

IUPAC9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H13F3N6O2S/c1-34-20-27-8-11(9-28-20)15-5-6-16-17(29-15)18-14(10-26-16)19(32)30-21(33)31(18)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H,30,32,33)
InChIKeyMCVJPVQCYOECCW-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.82
Rot. Bonds3

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

9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438376) has the molecular formula C22H13F3N6O2S and a molecular weight of 482.45 g/mol. Its IUPAC name is 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438376
Molecular FormulaC22H13F3N6O2S
Molecular Weight482.45 g/mol
Exact Mass482.08
IUPAC Name9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H13F3N6O2S/c1-34-20-27-8-11(9-28-20)15-5-6-16-17(29-15)18-14(10-26-16)19(32)30-21(33)31(18)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H,30,32,33)
InChIKeyMCVJPVQCYOECCW-UHFFFAOYSA-N
XLogP3.82
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438376) is 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is MCVJPVQCYOECCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6O2S/c1-34-20-27-8-11(9-28-20)15-5-6-16-17(29-15)18-14(10-26-16)19(32)30-21(33)31(18)13-4-2-3-12(7-13)22(23,24)25/h2-10H,1H3,(H,30,32,33).
What are the key properties of 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 482.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylpyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).