2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile

C10H4F3N3O2S — CID 20519633

IUPAC2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(C(F)(F)F)cs2)c(=O)[nH]c1=O
InChIInChI=1S/C10H4F3N3O2S/c11-10(12,13)6-1-7(19-4-6)16-3-5(2-14)8(17)15-9(16)18/h1,3-4H,(H,15,17,18)
InChIKeySTGMAXQKSPQYSH-UHFFFAOYSA-N
MW287.22 g/mol
LogP1.48
Rot. Bonds1

About 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile (PubChem CID 20519633) has the molecular formula C10H4F3N3O2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile
PubChem CID20519633
Molecular FormulaC10H4F3N3O2S
Molecular Weight287.22 g/mol
Exact Mass287.00
IUPAC Name2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(C(F)(F)F)cs2)c(=O)[nH]c1=O
InChIInChI=1S/C10H4F3N3O2S/c11-10(12,13)6-1-7(19-4-6)16-3-5(2-14)8(17)15-9(16)18/h1,3-4H,(H,15,17,18)
InChIKeySTGMAXQKSPQYSH-UHFFFAOYSA-N
XLogP1.48
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519702
1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 3846016
2,4-dioxo-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
CID 79874660
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
1-(4-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13014496
1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13014470
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644
1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114261384
1-(3-chloro-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79876423

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile (CID 20519633) is 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile is N#Cc1cn(-c2cc(C(F)(F)F)cs2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile?
The InChIKey is STGMAXQKSPQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2S/c11-10(12,13)6-1-7(19-4-6)16-3-5(2-14)8(17)15-9(16)18/h1,3-4H,(H,15,17,18).
What are the key properties of 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 287.22 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).