4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine

C19H20FN5O2S — CID 68511854

IUPAC4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CS(=O)(=O)CC3)n1
InChIInChI=1S/C19H20FN5O2S/c1-12(2)22-19-21-8-7-15(23-19)17-16-11-28(26,27)10-9-25(16)24-18(17)13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyNCDHYTLGVXXOGY-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.89
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine

4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 68511854) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID68511854
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CS(=O)(=O)CC3)n1
InChIInChI=1S/C19H20FN5O2S/c1-12(2)22-19-21-8-7-15(23-19)17-16-11-28(26,27)10-9-25(16)24-18(17)13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,21,22,23)
InChIKeyNCDHYTLGVXXOGY-UHFFFAOYSA-N
XLogP2.89
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine (CID 68511854) is 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine is CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c2CS(=O)(=O)CC3)n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is NCDHYTLGVXXOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-12(2)22-19-21-8-7-15(23-19)17-16-11-28(26,27)10-9-25(16)24-18(17)13-3-5-14(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine?
4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 401.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 68511854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).