2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol

C20H20ClN3O — CID 90112479

IUPAC2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol
SMILESCCc1nc(Nc2ccc(CCO)cc2)cc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H20ClN3O/c1-2-19-23-18(15-4-3-5-16(21)12-15)13-20(24-19)22-17-8-6-14(7-9-17)10-11-25/h3-9,12-13,25H,2,10-11H2,1H3,(H,22,23,24)
InChIKeyFSPMWSUESXDDGM-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.64
Rot. Bonds6

About 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol

2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol (PubChem CID 90112479) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol
PubChem CID90112479
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol
SMILESCCc1nc(Nc2ccc(CCO)cc2)cc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H20ClN3O/c1-2-19-23-18(15-4-3-5-16(21)12-15)13-20(24-19)22-17-8-6-14(7-9-17)10-11-25/h3-9,12-13,25H,2,10-11H2,1H3,(H,22,23,24)
InChIKeyFSPMWSUESXDDGM-UHFFFAOYSA-N
XLogP4.64
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol?
The IUPAC name of 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol (CID 90112479) is 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol is CCc1nc(Nc2ccc(CCO)cc2)cc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol?
The InChIKey is FSPMWSUESXDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-2-19-23-18(15-4-3-5-16(21)12-15)13-20(24-19)22-17-8-6-14(7-9-17)10-11-25/h3-9,12-13,25H,2,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol?
2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol has a molecular weight of 353.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-chlorophenyl)-2-ethylpyrimidin-4-yl]amino]phenyl]ethanol is sourced from PubChem (CID 90112479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).