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

C23H23F3N4O4S — CID 118016393

IUPAC5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C23H23F3N4O4S/c1-14-17-19(32)29(10-7-15-5-3-2-4-6-15)22(34)30(11-8-23(24,25)26)21(17)35-18(14)20(33)28-12-9-27-16(31)13-28/h2-6H,7-13H2,1H3,(H,27,31)
InChIKeyROQYQHWBMCZGPE-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.30
Rot. Bonds6

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

5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118016393) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118016393
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C23H23F3N4O4S/c1-14-17-19(32)29(10-7-15-5-3-2-4-6-15)22(34)30(11-8-23(24,25)26)21(17)35-18(14)20(33)28-12-9-27-16(31)13-28/h2-6H,7-13H2,1H3,(H,27,31)
InChIKeyROQYQHWBMCZGPE-UHFFFAOYSA-N
XLogP2.30
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCNC(=O)C2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ROQYQHWBMCZGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-14-17-19(32)29(10-7-15-5-3-2-4-6-15)22(34)30(11-8-23(24,25)26)21(17)35-18(14)20(33)28-12-9-27-16(31)13-28/h2-6H,7-13H2,1H3,(H,27,31).
What are the key properties of 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 508.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118016393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).