2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

C19H32N4OS — CID 45221996

IUPAC2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(CC3CCCCC3)C(CCO)C2)cn1
InChIInChI=1S/C19H32N4OS/c1-25-19-20-11-17(12-21-19)13-22-8-9-23(18(15-22)7-10-24)14-16-5-3-2-4-6-16/h11-12,16,18,24H,2-10,13-15H2,1H3
InChIKeyKGLTZPVJKIZBCP-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.65
Rot. Bonds7

About 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45221996) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45221996
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(CC3CCCCC3)C(CCO)C2)cn1
InChIInChI=1S/C19H32N4OS/c1-25-19-20-11-17(12-21-19)13-22-8-9-23(18(15-22)7-10-24)14-16-5-3-2-4-6-16/h11-12,16,18,24H,2-10,13-15H2,1H3
InChIKeyKGLTZPVJKIZBCP-UHFFFAOYSA-N
XLogP2.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (CID 45221996) is 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is CSc1ncc(CN2CCN(CC3CCCCC3)C(CCO)C2)cn1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KGLTZPVJKIZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-25-19-20-11-17(12-21-19)13-22-8-9-23(18(15-22)7-10-24)14-16-5-3-2-4-6-16/h11-12,16,18,24H,2-10,13-15H2,1H3.
What are the key properties of 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 364.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45221996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).