4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one

C21H21F3N6OS — CID 135602312

IUPAC4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1ccnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1
InChIInChI=1S/C21H21F3N6OS/c1-14-5-6-25-20(26-14)32-13-16-12-18(31)28-19(27-16)30-9-7-29(8-10-30)17-4-2-3-15(11-17)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,27,28,31)
InChIKeyWSZNDKSSOFGSLP-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.51
Rot. Bonds5

About 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135602312) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135602312
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1ccnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1
InChIInChI=1S/C21H21F3N6OS/c1-14-5-6-25-20(26-14)32-13-16-12-18(31)28-19(27-16)30-9-7-29(8-10-30)17-4-2-3-15(11-17)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,27,28,31)
InChIKeyWSZNDKSSOFGSLP-UHFFFAOYSA-N
XLogP3.51
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 135602312) is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one is Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1.
What is the InChIKey of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is WSZNDKSSOFGSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS/c1-14-5-6-25-20(26-14)32-13-16-12-18(31)28-19(27-16)30-9-7-29(8-10-30)17-4-2-3-15(11-17)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,27,28,31).
What are the key properties of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 462.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135602312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).