[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C20H22F2N4O3S — CID 118013238

IUPAC[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1F
InChIInChI=1S/C20H22F2N4O3S/c21-16-4-1-3-15(18(16)22)17-13-25(20-23-7-2-8-24-20)9-10-26(17)19(27)14-5-11-30(28,29)12-6-14/h1-4,7-8,14,17H,5-6,9-13H2
InChIKeyBWRYFUBGRKVOFJ-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.97
Rot. Bonds3

About [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013238) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013238
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1F
InChIInChI=1S/C20H22F2N4O3S/c21-16-4-1-3-15(18(16)22)17-13-25(20-23-7-2-8-24-20)9-10-26(17)19(27)14-5-11-30(28,29)12-6-14/h1-4,7-8,14,17H,5-6,9-13H2
InChIKeyBWRYFUBGRKVOFJ-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013238) is [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncccn2)CC1c1cccc(F)c1F.
What is the InChIKey of [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is BWRYFUBGRKVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c21-16-4-1-3-15(18(16)22)17-13-25(20-23-7-2-8-24-20)9-10-26(17)19(27)14-5-11-30(28,29)12-6-14/h1-4,7-8,14,17H,5-6,9-13H2.
What are the key properties of [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 436.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).