2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

C14H21F3N4O2S — CID 56880503

IUPAC2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCS(=O)(=O)CCN1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N4O2S/c1-24(22,23)11-10-20-6-8-21(9-7-20)13-18-5-3-12(19-13)2-4-14(15,16)17/h3,5H,2,4,6-11H2,1H3
InChIKeyFQBIWDAKVCZZBQ-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.14
Rot. Bonds6

About 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56880503) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56880503
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCS(=O)(=O)CCN1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N4O2S/c1-24(22,23)11-10-20-6-8-21(9-7-20)13-18-5-3-12(19-13)2-4-14(15,16)17/h3,5H,2,4,6-11H2,1H3
InChIKeyFQBIWDAKVCZZBQ-UHFFFAOYSA-N
XLogP1.14
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56880503) is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is CS(=O)(=O)CCN1CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is FQBIWDAKVCZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c1-24(22,23)11-10-20-6-8-21(9-7-20)13-18-5-3-12(19-13)2-4-14(15,16)17/h3,5H,2,4,6-11H2,1H3.
What are the key properties of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 366.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56880503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).