2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol

C20H20FN3O4S — CID 18327487

IUPAC2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol
SMILESCOc1cc(Nc2nccc(Sc3ccc(F)cc3)n2)cc(OCCO)c1OC
InChIInChI=1S/C20H20FN3O4S/c1-26-16-11-14(12-17(19(16)27-2)28-10-9-25)23-20-22-8-7-18(24-20)29-15-5-3-13(21)4-6-15/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyRGZVFXHBUQHKME-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.90
Rot. Bonds9

About 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol

2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol (PubChem CID 18327487) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol
PubChem CID18327487
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol
SMILESCOc1cc(Nc2nccc(Sc3ccc(F)cc3)n2)cc(OCCO)c1OC
InChIInChI=1S/C20H20FN3O4S/c1-26-16-11-14(12-17(19(16)27-2)28-10-9-25)23-20-22-8-7-18(24-20)29-15-5-3-13(21)4-6-15/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyRGZVFXHBUQHKME-UHFFFAOYSA-N
XLogP3.90
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol with MolForge

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Related Compounds

N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 24989920
4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]phenol
CID 135815278
N-(3,5-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10272121
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
4-N-(6,7-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 71224948
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol?
The IUPAC name of 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol (CID 18327487) is 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol.
What is the SMILES notation for 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol?
The canonical SMILES for 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol is COc1cc(Nc2nccc(Sc3ccc(F)cc3)n2)cc(OCCO)c1OC.
What is the InChIKey of 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol?
The InChIKey is RGZVFXHBUQHKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-26-16-11-14(12-17(19(16)27-2)28-10-9-25)23-20-22-8-7-18(24-20)29-15-5-3-13(21)4-6-15/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol?
2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol has a molecular weight of 417.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol is sourced from PubChem (CID 18327487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).