3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C17H17F3N4O4 — CID 118742726

IUPAC3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3c(cnc(C)c3C(=O)O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-9-5-17-15(18-6-9)19-4-3-12-11(8-19)7-16-10(2)13(12)14(20)21;3-2(4,5)1(6)7/h5-7H,3-4,8H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyAJOJVZYZXZRWSV-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.38
Rot. Bonds2

About 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118742726) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118742726
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3c(cnc(C)c3C(=O)O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-9-5-17-15(18-6-9)19-4-3-12-11(8-19)7-16-10(2)13(12)14(20)21;3-2(4,5)1(6)7/h5-7H,3-4,8H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyAJOJVZYZXZRWSV-UHFFFAOYSA-N
XLogP2.38
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118742726) is 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCc3c(cnc(C)c3C(=O)O)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AJOJVZYZXZRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C2HF3O2/c1-9-5-17-15(18-6-9)19-4-3-12-11(8-19)7-16-10(2)13(12)14(20)21;3-2(4,5)1(6)7/h5-7H,3-4,8H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(5-methylpyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).