4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one

C18H18N4OS — CID 91641624

IUPAC4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESCc1ccc(-c2csc3ncnc(N4CCNC(=O)C4)c23)cc1C
InChIInChI=1S/C18H18N4OS/c1-11-3-4-13(7-12(11)2)14-9-24-18-16(14)17(20-10-21-18)22-6-5-19-15(23)8-22/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,23)
InChIKeyXOYWIGUEGKALBN-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.91
Rot. Bonds2

About 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one

4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one (PubChem CID 91641624) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
PubChem CID91641624
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESCc1ccc(-c2csc3ncnc(N4CCNC(=O)C4)c23)cc1C
InChIInChI=1S/C18H18N4OS/c1-11-3-4-13(7-12(11)2)14-9-24-18-16(14)17(20-10-21-18)22-6-5-19-15(23)8-22/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,23)
InChIKeyXOYWIGUEGKALBN-UHFFFAOYSA-N
XLogP2.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one (CID 91641624) is 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one is Cc1ccc(-c2csc3ncnc(N4CCNC(=O)C4)c23)cc1C.
What is the InChIKey of 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is XOYWIGUEGKALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-3-4-13(7-12(11)2)14-9-24-18-16(14)17(20-10-21-18)22-6-5-19-15(23)8-22/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,23).
What are the key properties of 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one?
4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 338.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 91641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).