ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile

C20H19F4N3O3S — CID 142607550

IUPACethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile
SMILESCC.CC(C)=C(C=O)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C18H13F4N3O3S.C2H6/c1-9(2)14(8-26)29-13-5-12(11(19)4-10(13)7-23)25-16(27)6-15(18(20,21)22)24(3)17(25)28;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyKVVVZSOTDOKJEG-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.18
Rot. Bonds4

About ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile

ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile (PubChem CID 142607550) has the molecular formula C20H19F4N3O3S and a molecular weight of 457.45 g/mol. Its IUPAC name is ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Nameethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile
PubChem CID142607550
Molecular FormulaC20H19F4N3O3S
Molecular Weight457.45 g/mol
Exact Mass457.11
IUPAC Nameethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile
SMILESCC.CC(C)=C(C=O)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C18H13F4N3O3S.C2H6/c1-9(2)14(8-26)29-13-5-12(11(19)4-10(13)7-23)25-16(27)6-15(18(20,21)22)24(3)17(25)28;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyKVVVZSOTDOKJEG-UHFFFAOYSA-N
XLogP4.18
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859
5-fluoro-2-[3-(methoxyamino)but-2-en-2-yloxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 91226668
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid
CID 174178528
5-fluoro-2-[5-fluoro-2-(2-oxopropoxy)phenoxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 174177081
ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate
CID 58667872
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178580
methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662681
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile?
The IUPAC name of ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile (CID 142607550) is ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile?
The canonical SMILES for ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile is CC.CC(C)=C(C=O)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile?
The InChIKey is KVVVZSOTDOKJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3S.C2H6/c1-9(2)14(8-26)29-13-5-12(11(19)4-10(13)7-23)25-16(27)6-15(18(20,21)22)24(3)17(25)28;1-2/h4-6,8H,1-3H3;1-2H3.
What are the key properties of ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile?
ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile has a molecular weight of 457.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(3-methyl-1-oxobut-2-en-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 142607550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).