2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H33N3O4S — CID 93195356

IUPAC2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1csc2nc(CN(CC(C)C)C[C@@H](O)COC(C)C)[nH]c(=O)c12
InChIInChI=1S/C24H33N3O4S/c1-15(2)10-27(11-17(28)13-31-16(3)4)12-21-25-23(29)22-19(14-32-24(22)26-21)18-8-6-7-9-20(18)30-5/h6-9,14-17,28H,10-13H2,1-5H3,(H,25,26,29)/t17-/m1/s1
InChIKeySJXWROAYSRPOFK-QGZVFWFLSA-N
MW459.61 g/mol
LogP3.90
Rot. Bonds11

About 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195356) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93195356
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1csc2nc(CN(CC(C)C)C[C@@H](O)COC(C)C)[nH]c(=O)c12
InChIInChI=1S/C24H33N3O4S/c1-15(2)10-27(11-17(28)13-31-16(3)4)12-21-25-23(29)22-19(14-32-24(22)26-21)18-8-6-7-9-20(18)30-5/h6-9,14-17,28H,10-13H2,1-5H3,(H,25,26,29)/t17-/m1/s1
InChIKeySJXWROAYSRPOFK-QGZVFWFLSA-N
XLogP3.90
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195385
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
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-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839894
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
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839884
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839724
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-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195356) is 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccccc1-c1csc2nc(CN(CC(C)C)C[C@@H](O)COC(C)C)[nH]c(=O)c12.
What is the InChIKey of 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SJXWROAYSRPOFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-15(2)10-27(11-17(28)13-31-16(3)4)12-21-25-23(29)22-19(14-32-24(22)26-21)18-8-6-7-9-20(18)30-5/h6-9,14-17,28H,10-13H2,1-5H3,(H,25,26,29)/t17-/m1/s1.
What are the key properties of 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 459.61 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).