5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

C18H21F3N4O5S — CID 118010649

IUPAC5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(=O)N3CCNC(=O)C3)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N4O5S/c1-3-5-24-14(27)12-10(2)13(15(28)23-6-4-22-11(26)9-23)31-16(12)25(17(24)29)7-8-30-18(19,20)21/h3-9H2,1-2H3,(H,22,26)
InChIKeyALLWRVBXQFOWRL-UHFFFAOYSA-N
MW462.45 g/mol
LogP1.05
Rot. Bonds6

About 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010649) has the molecular formula C18H21F3N4O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118010649
Molecular FormulaC18H21F3N4O5S
Molecular Weight462.45 g/mol
Exact Mass462.12
IUPAC Name5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(C)c(C(=O)N3CCNC(=O)C3)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N4O5S/c1-3-5-24-14(27)12-10(2)13(15(28)23-6-4-22-11(26)9-23)31-16(12)25(17(24)29)7-8-30-18(19,20)21/h3-9H2,1-2H3,(H,22,26)
InChIKeyALLWRVBXQFOWRL-UHFFFAOYSA-N
XLogP1.05
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118010545
tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016351
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016271
2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010523
[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
CID 118016334
4-[2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-2-one
CID 35795709
3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 122575249
4-(3,3-difluorobutanoyl)piperazin-2-one
CID 130666948
2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
CID 154443518
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118010649) is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(C)c(C(=O)N3CCNC(=O)C3)sc2n(CCOC(F)(F)F)c1=O.
What is the InChIKey of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ALLWRVBXQFOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O5S/c1-3-5-24-14(27)12-10(2)13(15(28)23-6-4-22-11(26)9-23)31-16(12)25(17(24)29)7-8-30-18(19,20)21/h3-9H2,1-2H3,(H,22,26).
What are the key properties of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 462.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).