5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline

C19H23FN4O2S — CID 123424969

IUPAC5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
SMILESCC1(Oc2cc(Cc3cc(N4CCS(=O)CC4)ncn3)c(N)cc2F)CC1
InChIInChI=1S/C19H23FN4O2S/c1-19(2-3-19)26-17-9-13(16(21)11-15(17)20)8-14-10-18(23-12-22-14)24-4-6-27(25)7-5-24/h9-12H,2-8,21H2,1H3
InChIKeyNSOFGVNYEWBLAY-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.29
Rot. Bonds5

About 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline

5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline (PubChem CID 123424969) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
PubChem CID123424969
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
SMILESCC1(Oc2cc(Cc3cc(N4CCS(=O)CC4)ncn3)c(N)cc2F)CC1
InChIInChI=1S/C19H23FN4O2S/c1-19(2-3-19)26-17-9-13(16(21)11-15(17)20)8-14-10-18(23-12-22-14)24-4-6-27(25)7-5-24/h9-12H,2-8,21H2,1H3
InChIKeyNSOFGVNYEWBLAY-UHFFFAOYSA-N
XLogP2.29
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
CID 123271254
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)-4-propan-2-yloxyaniline
CID 55216866
1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165137199
(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 157289852
6-fluoro-3-[6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138051
2-ethoxy-6-(1-oxo-1,4-thiazinan-4-yl)pyridin-3-amine
CID 54975204
[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130414246
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 90398418

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline?
The IUPAC name of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline (CID 123424969) is 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline.
What is the SMILES notation for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline?
The canonical SMILES for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline is CC1(Oc2cc(Cc3cc(N4CCS(=O)CC4)ncn3)c(N)cc2F)CC1.
What is the InChIKey of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline?
The InChIKey is NSOFGVNYEWBLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-19(2-3-19)26-17-9-13(16(21)11-15(17)20)8-14-10-18(23-12-22-14)24-4-6-27(25)7-5-24/h9-12H,2-8,21H2,1H3.
What are the key properties of 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline?
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline has a molecular weight of 390.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline is sourced from PubChem (CID 123424969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).