2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C19H22F3N5O2S — CID 169040474

IUPAC2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H22F3N5O2S/c1-2-3-14-10-16(28)25-18(24-14)30-12-17(29)27-8-6-26(7-9-27)15-5-4-13(11-23-15)19(20,21)22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,24,25,28)
InChIKeyQFABYAQHNUVYSK-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 169040474) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID169040474
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C19H22F3N5O2S/c1-2-3-14-10-16(28)25-18(24-14)30-12-17(29)27-8-6-26(7-9-27)15-5-4-13(11-23-15)19(20,21)22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,24,25,28)
InChIKeyQFABYAQHNUVYSK-UHFFFAOYSA-N
XLogP2.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 169040474) is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is QFABYAQHNUVYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-2-3-14-10-16(28)25-18(24-14)30-12-17(29)27-8-6-26(7-9-27)15-5-4-13(11-23-15)19(20,21)22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,24,25,28).
What are the key properties of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 441.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).