3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C16H18F3N3O4S — CID 155543633

IUPAC3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CC(O)C3)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O4S/c1-3-21-12(24)10-8(2)11(13(25)20-6-9(23)7-20)27-14(10)22(15(21)26)5-4-16(17,18)19/h9,23H,3-7H2,1-2H3
InChIKeyIGDFSLKRDHJVJN-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.32
Rot. Bonds4

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

3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155543633) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155543633
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CC(O)C3)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O4S/c1-3-21-12(24)10-8(2)11(13(25)20-6-9(23)7-20)27-14(10)22(15(21)26)5-4-16(17,18)19/h9,23H,3-7H2,1-2H3
InChIKeyIGDFSLKRDHJVJN-UHFFFAOYSA-N
XLogP1.32
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118016229
6-(3-Hydroxyazetidine-1-carbonyl)-1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155521394
N,3-diethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155526277
N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155529645
N,N-diethyl-3-(2-methoxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155549654
3-Ethyl-1-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 155560676
Thieno(2,3-d)pyrimidine-1(2H)-acetic acid, 3,4-dihydro-3-butyl-5,6-dimethyl-2,4-dioxo-
CID 3075769
1,2,3,4-Tetrahydro-n-(2-hydroxyethyl)-n,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]-thieno[2,3-d]pyrimidine-5-acetamide
CID 10164546
3,5-Diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 91669198
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118009664
3-(2,2-Difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010421
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010522

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155543633) is 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is CCn1c(=O)c2c(C)c(C(=O)N3CC(O)C3)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IGDFSLKRDHJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-3-21-12(24)10-8(2)11(13(25)20-6-9(23)7-20)27-14(10)22(15(21)26)5-4-16(17,18)19/h9,23H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 405.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155543633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).