2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H26N4OS — CID 9269859

IUPAC2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3CCN(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4OS/c1-14-16(3)27-21-18(14)20(26)22-19(23-21)15(2)25-11-9-24(10-12-25)13-17-7-5-4-6-8-17/h4-8,15H,9-13H2,1-3H3,(H,22,23,26)/t15-/m1/s1
InChIKeyUOGINCKMLCSDDD-OAHLLOKOSA-N
MW382.53 g/mol
LogP3.48
Rot. Bonds4

About 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9269859) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9269859
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3CCN(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4OS/c1-14-16(3)27-21-18(14)20(26)22-19(23-21)15(2)25-11-9-24(10-12-25)13-17-7-5-4-6-8-17/h4-8,15H,9-13H2,1-3H3,(H,22,23,26)/t15-/m1/s1
InChIKeyUOGINCKMLCSDDD-OAHLLOKOSA-N
XLogP3.48
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 43039765
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52506824
4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 30622693
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31379835
2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 98938128
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935
ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55362386
ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27282894
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849785

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 9269859) is 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)N3CCN(Cc4ccccc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UOGINCKMLCSDDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-14-16(3)27-21-18(14)20(26)22-19(23-21)15(2)25-11-9-24(10-12-25)13-17-7-5-4-6-8-17/h4-8,15H,9-13H2,1-3H3,(H,22,23,26)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 382.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9269859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).