1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile

C17H16FN3O4S — CID 47504693

IUPAC1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCCS(=O)(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H16FN3O4S/c18-13-2-6-15(7-3-13)26(24,25)9-1-8-20-16(22)12(10-19)11-21(17(20)23)14-4-5-14/h2-3,6-7,11,14H,1,4-5,8-9H2
InChIKeyKIWSSUUYUCOFCW-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.22
Rot. Bonds6

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

1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 47504693) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID47504693
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCCS(=O)(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H16FN3O4S/c18-13-2-6-15(7-3-13)26(24,25)9-1-8-20-16(22)12(10-19)11-21(17(20)23)14-4-5-14/h2-3,6-7,11,14H,1,4-5,8-9H2
InChIKeyKIWSSUUYUCOFCW-UHFFFAOYSA-N
XLogP1.22
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Cyclopropyl-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30833488
3-[2-(4-Bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 38672862
3-[2-(Benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 36992601
3-[2-(Benzenesulfonyl)ethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 41697611
3-[2-(Benzenesulfinyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 45830330
1-cyclopropyl-2,4-dioxo-3-[2-[(S)-phenylsulfinyl]ethyl]pyrimidine-5-carbonitrile
CID 93978223
1-cyclopropyl-2,4-dioxo-3-[2-[(R)-phenylsulfinyl]ethyl]pyrimidine-5-carbonitrile
CID 93978224
3-[3-(Benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione
CID 122155053

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 47504693) is 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CCCS(=O)(=O)c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KIWSSUUYUCOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c18-13-2-6-15(7-3-13)26(24,25)9-1-8-20-16(22)12(10-19)11-21(17(20)23)14-4-5-14/h2-3,6-7,11,14H,1,4-5,8-9H2.
What are the key properties of 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 47504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).