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

C16H23F3N4S — CID 56868548

IUPAC2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(N2CCN(C3CCSCC3)CC2)n1
InChIInChI=1S/C16H23F3N4S/c17-16(18,19)5-1-13-2-6-20-15(21-13)23-9-7-22(8-10-23)14-3-11-24-12-4-14/h2,6,14H,1,3-5,7-12H2
InChIKeyJLIPIHWWFMXHOP-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.99
Rot. Bonds4

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

2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56868548) has the molecular formula C16H23F3N4S and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56868548
Molecular FormulaC16H23F3N4S
Molecular Weight360.45 g/mol
Exact Mass360.16
IUPAC Name2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(N2CCN(C3CCSCC3)CC2)n1
InChIInChI=1S/C16H23F3N4S/c17-16(18,19)5-1-13-2-6-20-15(21-13)23-9-7-22(8-10-23)14-3-11-24-12-4-14/h2,6,14H,1,3-5,7-12H2
InChIKeyJLIPIHWWFMXHOP-UHFFFAOYSA-N
XLogP2.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56872320
N-{1-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]piperidin-4-YL}pyrimidin-2-amine
CID 56861058
2-[3-(2-Methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56861551
4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]thiomorpholine 1,1-dioxide
CID 56869846
2-(4-Pyrrolidin-1-ylsulfonylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56871045
N-(2-piperazin-1-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56871176
4-Methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperazin-1-YL}pyrimidin-2-amine
CID 56872191
2-[4-(Ethylsulfonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56872410
2-{4-[2-(Methylsulfonyl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56880503
4-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2H-indole
CID 69320214
4-Propan-2-yl-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidine
CID 89867821
4-ethyl-5-fluoro-N-(3-methylsulfanylbutyl)-N-pentan-3-ylpyrimidin-2-amine
CID 164090373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56868548) is 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is FC(F)(F)CCc1ccnc(N2CCN(C3CCSCC3)CC2)n1.
What is the InChIKey of 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is JLIPIHWWFMXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4S/c17-16(18,19)5-1-13-2-6-20-15(21-13)23-9-7-22(8-10-23)14-3-11-24-12-4-14/h2,6,14H,1,3-5,7-12H2.
What are the key properties of 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 360.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-yl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56868548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).