2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

C20H27FN4O2 — CID 95896806

IUPAC2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(c3ncc(F)cn3)C[C@@H]2CCO)c(C)c1C
InChIInChI=1S/C20H27FN4O2/c1-14-15(2)19(27-3)5-4-16(14)12-24-7-8-25(13-18(24)6-9-26)20-22-10-17(21)11-23-20/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3/t18-/m0/s1
InChIKeyUYHDTFIAYCXDTR-SFHVURJKSA-N
MW374.46 g/mol
LogP2.31
Rot. Bonds6

About 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 95896806) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID95896806
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(c3ncc(F)cn3)C[C@@H]2CCO)c(C)c1C
InChIInChI=1S/C20H27FN4O2/c1-14-15(2)19(27-3)5-4-16(14)12-24-7-8-25(13-18(24)6-9-26)20-22-10-17(21)11-23-20/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3/t18-/m0/s1
InChIKeyUYHDTFIAYCXDTR-SFHVURJKSA-N
XLogP2.31
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 95896806) is 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(c3ncc(F)cn3)C[C@@H]2CCO)c(C)c1C.
What is the InChIKey of 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is UYHDTFIAYCXDTR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-14-15(2)19(27-3)5-4-16(14)12-24-7-8-25(13-18(24)6-9-26)20-22-10-17(21)11-23-20/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 374.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 95896806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).