3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C24H30N4O3S — CID 16811812

IUPAC3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)c1
InChIInChI=1S/C24H30N4O3S/c1-17-7-8-18(2)20(16-17)26-11-13-27(14-12-26)21(29)6-4-3-5-10-28-23(30)22-19(9-15-32-22)25-24(28)31/h7-9,15-16H,3-6,10-14H2,1-2H3,(H,25,31)
InChIKeyPMBKHGUOYBKSGP-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.28
Rot. Bonds7

About 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 16811812) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID16811812
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)c1
InChIInChI=1S/C24H30N4O3S/c1-17-7-8-18(2)20(16-17)26-11-13-27(14-12-26)21(29)6-4-3-5-10-28-23(30)22-19(9-15-32-22)25-24(28)31/h7-9,15-16H,3-6,10-14H2,1-2H3,(H,25,31)
InChIKeyPMBKHGUOYBKSGP-UHFFFAOYSA-N
XLogP3.28
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811818
3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 22422818
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
12-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904724
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3575140
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3243065
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
3-[2-(4-methylphenyl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56771750
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121438005

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 16811812) is 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)c1.
What is the InChIKey of 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PMBKHGUOYBKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-7-8-18(2)20(16-17)26-11-13-27(14-12-26)21(29)6-4-3-5-10-28-23(30)22-19(9-15-32-22)25-24(28)31/h7-9,15-16H,3-6,10-14H2,1-2H3,(H,25,31).
What are the key properties of 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 454.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16811812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).