2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C26H31N3O4S — CID 46018755

IUPAC2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CC(C)C)CC(O)COCc4ccco4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H31N3O4S/c1-17(2)11-29(12-20(30)14-32-15-21-5-4-10-33-21)13-23-27-25(31)24-22(16-34-26(24)28-23)19-8-6-18(3)7-9-19/h4-10,16-17,20,30H,11-15H2,1-3H3,(H,27,28,31)
InChIKeyCCIKDTXEDAMPNJ-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.59
Rot. Bonds11

About 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018755) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018755
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CC(C)C)CC(O)COCc4ccco4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H31N3O4S/c1-17(2)11-29(12-20(30)14-32-15-21-5-4-10-33-21)13-23-27-25(31)24-22(16-34-26(24)28-23)19-8-6-18(3)7-9-19/h4-10,16-17,20,30H,11-15H2,1-3H3,(H,27,28,31)
InChIKeyCCIKDTXEDAMPNJ-UHFFFAOYSA-N
XLogP4.59
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018799
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840064
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839466
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
2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840001
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018755) is 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN(CC(C)C)CC(O)COCc4ccco4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CCIKDTXEDAMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-17(2)11-29(12-20(30)14-32-15-21-5-4-10-33-21)13-23-27-25(31)24-22(16-34-26(24)28-23)19-8-6-18(3)7-9-19/h4-10,16-17,20,30H,11-15H2,1-3H3,(H,27,28,31).
What are the key properties of 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).