6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione

C22H21F3N2O3S — CID 15957715

IUPAC6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N2O3S/c1-4-18-19(28)26-21(29)27(20(18)31-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)30-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,28,29)
InChIKeyUSHNLFKZWZQXKE-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.81
Rot. Bonds6

About 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione

6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 15957715) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID15957715
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N2O3S/c1-4-18-19(28)26-21(29)27(20(18)31-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)30-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,28,29)
InChIKeyUSHNLFKZWZQXKE-UHFFFAOYSA-N
XLogP4.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(3-Methoxybenzyl)-5-ethyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 15957709
1-(3-Methoxybenzyl)-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 15957710
1-(4-Trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 15957716
1-(4-Trifluoromethoxybenzyl)-5-ethyl-6-(3,5-dimethyl-phenoxy)-2,4-pyrimidinedione
CID 15957717
1-(4-Trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione
CID 15957718
1-(3,5-Dimethoxybenzyl)-5-ethyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione
CID 15957736
1-(3,5-Dimethoxybenzyl)-5-isopropyl-6-(3,5-dimethyl-phenyl)thio-2,4-pyrimidinedione
CID 15957737
1-[3,5-Bis(Trifluoromethyl)benzyl]-5-ethyl-6-(3,5-dimethyl-phenoxy)-2,4-pyrimidinedione
CID 15957744
1-(2,5-Difluorobenzyl)-5-ethyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione
CID 15957749
6-benzyl-8-methyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid 4-trifluoromethoxy-benzylamide
CID 10184840
6-Benzyl-8-methyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid 3-fluoro-4-methoxy-benzylamide
CID 10184877
6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 70205987

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (CID 15957715) is 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is CCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is USHNLFKZWZQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-4-18-19(28)26-21(29)27(20(18)31-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)30-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,28,29).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 450.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 15957715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).