1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile

C20H20FN5O5S — CID 30833488

IUPAC1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C20H20FN5O5S/c21-15-1-5-17(6-2-15)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)16-3-4-16/h1-2,5-6,12,16H,3-4,7-10,13H2
InChIKeyRRSPYNIWBGGZEC-UHFFFAOYSA-N
MW461.48 g/mol
LogP-0.11
Rot. Bonds5

About 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 30833488) has the molecular formula C20H20FN5O5S and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID30833488
Molecular FormulaC20H20FN5O5S
Molecular Weight461.48 g/mol
Exact Mass461.12
IUPAC Name1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C20H20FN5O5S/c21-15-1-5-17(6-2-15)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)16-3-4-16/h1-2,5-6,12,16H,3-4,7-10,13H2
InChIKeyRRSPYNIWBGGZEC-UHFFFAOYSA-N
XLogP-0.11
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 30833488) is 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is RRSPYNIWBGGZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S/c21-15-1-5-17(6-2-15)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)16-3-4-16/h1-2,5-6,12,16H,3-4,7-10,13H2.
What are the key properties of 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 30833488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).