4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C18H19FN4O3S — CID 123817021

IUPAC4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C18H19FN4O3S/c1-11(2)26-16-7-12-14(8-13(16)19)22-18(12)15-9-17(21-10-20-15)23-3-5-27(24,25)6-4-23/h7-11H,3-6H2,1-2H3
InChIKeyQZBZOSDMFUAJDI-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.12
Rot. Bonds4

About 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 123817021) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID123817021
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C18H19FN4O3S/c1-11(2)26-16-7-12-14(8-13(16)19)22-18(12)15-9-17(21-10-20-15)23-3-5-27(24,25)6-4-23/h7-11H,3-6H2,1-2H3
InChIKeyQZBZOSDMFUAJDI-UHFFFAOYSA-N
XLogP2.12
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 11704623
4-[6-(3-Fluorophenoxy)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 57906747
4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 90398671
4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 90398688
5-Fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
CID 123162262
2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123187489
1-[6-[2-Amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
CID 123189078
[1-[6-(4-Fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 123189678
2-[4-[6-(4-Fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 123190556
[1-[6-[2-Amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidin-4-yl]methanol
CID 123204632
2-[6-[3-(Fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123212162
5-Fluoro-4-(1-methylcyclopropyl)oxy-2-[6-(4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123227288

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 123817021) is 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is CC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCS(=O)(=O)CC2)ncn1.
What is the InChIKey of 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is QZBZOSDMFUAJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-11(2)26-16-7-12-14(8-13(16)19)22-18(12)15-9-17(21-10-20-15)23-3-5-27(24,25)6-4-23/h7-11H,3-6H2,1-2H3.
What are the key properties of 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 390.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 123817021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).