5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H33N3O2S — CID 46018286

IUPAC5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CCC(C)C)CC(C)(C)O)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C24H33N3O2S/c1-15(2)9-10-27(14-24(5,6)29)12-20-25-22(28)21-19(13-30-23(21)26-20)18-8-7-16(3)11-17(18)4/h7-8,11,13,15,29H,9-10,12,14H2,1-6H3,(H,25,26,28)
InChIKeyBJLLURONAZJIQC-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.89
Rot. Bonds8

About 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018286) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018286
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CCC(C)C)CC(C)(C)O)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C24H33N3O2S/c1-15(2)9-10-27(14-24(5,6)29)12-20-25-22(28)21-19(13-30-23(21)26-20)18-8-7-16(3)11-17(18)4/h7-8,11,13,15,29H,9-10,12,14H2,1-6H3,(H,25,26,28)
InChIKeyBJLLURONAZJIQC-UHFFFAOYSA-N
XLogP4.89
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839701
5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840135
5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195290
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839712
5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839595
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018286) is 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN(CCC(C)C)CC(C)(C)O)[nH]c(=O)c23)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BJLLURONAZJIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-15(2)9-10-27(14-24(5,6)29)12-20-25-22(28)21-19(13-30-23(21)26-20)18-8-7-16(3)11-17(18)4/h7-8,11,13,15,29H,9-10,12,14H2,1-6H3,(H,25,26,28).
What are the key properties of 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).