N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C17H22F3N3O4S — CID 155529645

IUPACN,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CCO)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C17H22F3N3O4S/c1-4-21(8-9-24)14(26)12-10(3)11-13(25)22(5-2)16(27)23(15(11)28-12)7-6-17(18,19)20/h24H,4-9H2,1-3H3
InChIKeyMLTMMDWUENLCIW-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.96
Rot. Bonds7

About N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide

N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155529645) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID155529645
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC NameN,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CCO)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C17H22F3N3O4S/c1-4-21(8-9-24)14(26)12-10(3)11-13(25)22(5-2)16(27)23(15(11)28-12)7-6-17(18,19)20/h24H,4-9H2,1-3H3
InChIKeyMLTMMDWUENLCIW-UHFFFAOYSA-N
XLogP1.96
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.96
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
1-ethyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 2219623
N,N-diethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155520492
3-Ethyl-1-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 155522797
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
3-Ethyl-6-(3-hydroxyazetidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155543633
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
3-(2-methoxyethyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 2431989
N-(2-hydroxyethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 42589973
5-[[2-Hydroxyethyl(methyl)amino]methyl]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10163041

Frequently Asked Questions

What is the IUPAC name of N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCN(CCO)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F.
What is the InChIKey of N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MLTMMDWUENLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-4-21(8-9-24)14(26)12-10(3)11-13(25)22(5-2)16(27)23(15(11)28-12)7-6-17(18,19)20/h24H,4-9H2,1-3H3.
What are the key properties of N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155529645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).