5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H28N4OS — CID 118728507

IUPAC5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H28N4OS/c1-16-17(2)28-22-20(16)21(27)23-19(24-22)10-6-7-11-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,23,24,27)
InChIKeyAXGYSYZIFFKCAU-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.75
Rot. Bonds6

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

5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 118728507) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID118728507
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H28N4OS/c1-16-17(2)28-22-20(16)21(27)23-19(24-22)10-6-7-11-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,23,24,27)
InChIKeyAXGYSYZIFFKCAU-UHFFFAOYSA-N
XLogP3.75
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 118728507) is 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AXGYSYZIFFKCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-17(2)28-22-20(16)21(27)23-19(24-22)10-6-7-11-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,23,24,27).
What are the key properties of 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118728507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).