6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C16H16F4N4O3 — CID 118742648

IUPAC6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1c2c(ccc1=O)CC(Nc1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN4O.C2HF3O2/c1-19-12-4-3-11(6-9(12)2-5-13(19)20)18-14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,5,7-8,11H,3-4,6H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyXYIJJZADKSOMGD-UHFFFAOYSA-N
MW388.32 g/mol
LogP1.92
Rot. Bonds2

About 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742648) has the molecular formula C16H16F4N4O3 and a molecular weight of 388.32 g/mol. Its IUPAC name is 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742648
Molecular FormulaC16H16F4N4O3
Molecular Weight388.32 g/mol
Exact Mass388.12
IUPAC Name6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1c2c(ccc1=O)CC(Nc1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN4O.C2HF3O2/c1-19-12-4-3-11(6-9(12)2-5-13(19)20)18-14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,5,7-8,11H,3-4,6H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyXYIJJZADKSOMGD-UHFFFAOYSA-N
XLogP1.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 118742648) is 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is Cn1c2c(ccc1=O)CC(Nc1ncc(F)cn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XYIJJZADKSOMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O.C2HF3O2/c1-19-12-4-3-11(6-9(12)2-5-13(19)20)18-14-16-7-10(15)8-17-14;3-2(4,5)1(6)7/h2,5,7-8,11H,3-4,6H2,1H3,(H,16,17,18);(H,6,7).
What are the key properties of 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 388.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).