1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione

C24H28N4O2S — CID 112839843

IUPAC1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCCCc1ccc(C(=O)CCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C24H28N4O2S/c1-2-3-4-18-5-7-19(8-6-18)21(29)9-10-22(30)27-12-14-28(15-13-27)23-20-11-16-31-24(20)26-17-25-23/h5-8,11,16-17H,2-4,9-10,12-15H2,1H3
InChIKeyRUYLYMHNZRNFGI-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.35
Rot. Bonds8

About 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione

1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 112839843) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID112839843
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCCCc1ccc(C(=O)CCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C24H28N4O2S/c1-2-3-4-18-5-7-19(8-6-18)21(29)9-10-22(30)27-12-14-28(15-13-27)23-20-11-16-31-24(20)26-17-25-23/h5-8,11,16-17H,2-4,9-10,12-15H2,1H3
InChIKeyRUYLYMHNZRNFGI-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813449
[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814578
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 39072810
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122021678

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 112839843) is 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione is CCCCc1ccc(C(=O)CCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is RUYLYMHNZRNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-3-4-18-5-7-19(8-6-18)21(29)9-10-22(30)27-12-14-28(15-13-27)23-20-11-16-31-24(20)26-17-25-23/h5-8,11,16-17H,2-4,9-10,12-15H2,1H3.
What are the key properties of 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione?
1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 436.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 112839843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).