2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol

C20H19F2N3O4S — CID 71509029

IUPAC2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
SMILESCOc1cc(F)ccc1-c1nc(Nc2cccc(CS(=O)(=O)CCO)c2)ncc1F
InChIInChI=1S/C20H19F2N3O4S/c1-29-18-10-14(21)5-6-16(18)19-17(22)11-23-20(25-19)24-15-4-2-3-13(9-15)12-30(27,28)8-7-26/h2-6,9-11,26H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyIQVBUVIDGJPBPX-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.08
Rot. Bonds8

About 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol

2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol (PubChem CID 71509029) has the molecular formula C20H19F2N3O4S and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
PubChem CID71509029
Molecular FormulaC20H19F2N3O4S
Molecular Weight435.45 g/mol
Exact Mass435.11
IUPAC Name2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
SMILESCOc1cc(F)ccc1-c1nc(Nc2cccc(CS(=O)(=O)CCO)c2)ncc1F
InChIInChI=1S/C20H19F2N3O4S/c1-29-18-10-14(21)5-6-16(18)19-17(22)11-23-20(25-19)24-15-4-2-3-13(9-15)12-30(27,28)8-7-26/h2-6,9-11,26H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyIQVBUVIDGJPBPX-UHFFFAOYSA-N
XLogP3.08
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol?
The IUPAC name of 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol (CID 71509029) is 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol.
What is the SMILES notation for 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol?
The canonical SMILES for 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol is COc1cc(F)ccc1-c1nc(Nc2cccc(CS(=O)(=O)CCO)c2)ncc1F.
What is the InChIKey of 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol?
The InChIKey is IQVBUVIDGJPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4S/c1-29-18-10-14(21)5-6-16(18)19-17(22)11-23-20(25-19)24-15-4-2-3-13(9-15)12-30(27,28)8-7-26/h2-6,9-11,26H,7-8,12H2,1H3,(H,23,24,25).
What are the key properties of 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol?
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol has a molecular weight of 435.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol is sourced from PubChem (CID 71509029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).