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

C24H16F3N5O4S — CID 129088712

IUPAC3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H16F3N5O4S/c1-31-22(33)16-12-28-18-8-7-17(13-6-9-19(29-11-13)37(2,35)36)30-20(18)21(16)32(23(31)34)15-5-3-4-14(10-15)24(25,26)27/h3-12H,1-2H3
InChIKeyBELRGMVELBEXCY-UHFFFAOYSA-N
MW527.48 g/mol
LogP3.12
Rot. Bonds3

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

3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129088712) has the molecular formula C24H16F3N5O4S and a molecular weight of 527.48 g/mol. Its IUPAC name is 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129088712
Molecular FormulaC24H16F3N5O4S
Molecular Weight527.48 g/mol
Exact Mass527.09
IUPAC Name3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H16F3N5O4S/c1-31-22(33)16-12-28-18-8-7-17(13-6-9-19(29-11-13)37(2,35)36)30-20(18)21(16)32(23(31)34)15-5-3-4-14(10-15)24(25,26)27/h3-12H,1-2H3
InChIKeyBELRGMVELBEXCY-UHFFFAOYSA-N
XLogP3.12
TPSA116.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129088712) is 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1c(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is BELRGMVELBEXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O4S/c1-31-22(33)16-12-28-18-8-7-17(13-6-9-19(29-11-13)37(2,35)36)30-20(18)21(16)32(23(31)34)15-5-3-4-14(10-15)24(25,26)27/h3-12H,1-2H3.
What are the key properties of 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 527.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129088712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).