5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C17H16F3N3O2S — CID 155569093

IUPAC5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C17H16F3N3O2S/c1-11-10-26-15-13(11)14(24)22(7-4-12-3-2-6-21-9-12)16(25)23(15)8-5-17(18,19)20/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyMDBTWNXPDIIYLG-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.12
Rot. Bonds5

About 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155569093) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155569093
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C17H16F3N3O2S/c1-11-10-26-15-13(11)14(24)22(7-4-12-3-2-6-21-9-12)16(25)23(15)8-5-17(18,19)20/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyMDBTWNXPDIIYLG-UHFFFAOYSA-N
XLogP3.12
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-Dimethyl-3-(4-methyl-2-pyridinyl)-2-thioxo-2,3-dihydrothieno[2,3-D]pyrimidin-4(1H)-one
CID 2816621
7-Methyl-2-pyridin-2-yl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660442
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 53324006
1-(2-Methoxyethyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155548182
2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824556
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(pyridin-3-ylmethyl)pentanamide
CID 3235589
2-pyridin-4-yl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 3242605
5-methyl-3-(1-methyl-2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 45932392
3-ethyl-5-(4-fluorophenyl)-6-pyridin-4-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 139248760
N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide
CID 1046735
1-Acetyl-3-(3-pyridylmethyl)-1,2,3,4,5,6,7,8-octahydrobenzo[b]thiopheno[2,3-d] pyrimidine
CID 1523482
3,5-Dimethyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3470491

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155569093) is 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1csc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MDBTWNXPDIIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-11-10-26-15-13(11)14(24)22(7-4-12-3-2-6-21-9-12)16(25)23(15)8-5-17(18,19)20/h2-3,6,9-10H,4-5,7-8H2,1H3.
What are the key properties of 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 383.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).