4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile

C23H19ClFN5O2S — CID 143928251

IUPAC4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C5CC5)cn4)CS3)cc2=O)cc1F
InChIInChI=1S/C23H19ClFN5O2S/c24-18-12-30(17-4-3-15(9-26)19(25)7-17)21(31)8-20(18)32-22-5-6-29(13-33-22)23-27-10-16(11-28-23)14-1-2-14/h3-4,7-8,10-12,14,22H,1-2,5-6,13H2
InChIKeyLASICGPJDHHZAW-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.47
Rot. Bonds5

About 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile

4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile (PubChem CID 143928251) has the molecular formula C23H19ClFN5O2S and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
PubChem CID143928251
Molecular FormulaC23H19ClFN5O2S
Molecular Weight483.96 g/mol
Exact Mass483.09
IUPAC Name4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C5CC5)cn4)CS3)cc2=O)cc1F
InChIInChI=1S/C23H19ClFN5O2S/c24-18-12-30(17-4-3-15(9-26)19(25)7-17)21(31)8-20(18)32-22-5-6-29(13-33-22)23-27-10-16(11-28-23)14-1-2-14/h3-4,7-8,10-12,14,22H,1-2,5-6,13H2
InChIKeyLASICGPJDHHZAW-UHFFFAOYSA-N
XLogP4.47
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile (CID 143928251) is 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile is N#Cc1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C5CC5)cn4)CS3)cc2=O)cc1F.
What is the InChIKey of 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is LASICGPJDHHZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2S/c24-18-12-30(17-4-3-15(9-26)19(25)7-17)21(31)8-20(18)32-22-5-6-29(13-33-22)23-27-10-16(11-28-23)14-1-2-14/h3-4,7-8,10-12,14,22H,1-2,5-6,13H2.
What are the key properties of 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile?
4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 483.96 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 143928251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).