2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole

C22H20F3N5O2S — CID 138724910

IUPAC2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
SMILESFC(F)n1cc(C2=C(CC3(F)COC(c4ccccc4)OC3)NC(c3nccs3)=NC2)cn1
InChIInChI=1S/C22H20F3N5O2S/c23-21(24)30-11-15(9-28-30)16-10-27-18(19-26-6-7-33-19)29-17(16)8-22(25)12-31-20(32-13-22)14-4-2-1-3-5-14/h1-7,9,11,20-21H,8,10,12-13H2,(H,27,29)
InChIKeyPRRJOSFREYLZSO-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.34
Rot. Bonds6

About 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole

2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole (PubChem CID 138724910) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
PubChem CID138724910
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
SMILESFC(F)n1cc(C2=C(CC3(F)COC(c4ccccc4)OC3)NC(c3nccs3)=NC2)cn1
InChIInChI=1S/C22H20F3N5O2S/c23-21(24)30-11-15(9-28-30)16-10-27-18(19-26-6-7-33-19)29-17(16)8-22(25)12-31-20(32-13-22)14-4-2-1-3-5-14/h1-7,9,11,20-21H,8,10,12-13H2,(H,27,29)
InChIKeyPRRJOSFREYLZSO-UHFFFAOYSA-N
XLogP4.34
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole (CID 138724910) is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole is FC(F)n1cc(C2=C(CC3(F)COC(c4ccccc4)OC3)NC(c3nccs3)=NC2)cn1.
What is the InChIKey of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?
The InChIKey is PRRJOSFREYLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-21(24)30-11-15(9-28-30)16-10-27-18(19-26-6-7-33-19)29-17(16)8-22(25)12-31-20(32-13-22)14-4-2-1-3-5-14/h1-7,9,11,20-21H,8,10,12-13H2,(H,27,29).
What are the key properties of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole?
2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole has a molecular weight of 475.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-[(5-fluoro-2-phenyl-1,3-dioxan-5-yl)methyl]-1,4-dihydropyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 138724910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).