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

C21H27N3O2S — CID 42839999

IUPAC2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1csc2nc(CN(CC(C)C)CC(C)O)[nH]c(=O)c12
InChIInChI=1S/C21H27N3O2S/c1-13(2)9-24(10-15(4)25)11-18-22-20(26)19-17(12-27-21(19)23-18)16-8-6-5-7-14(16)3/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26)
InChIKeyHOFFTONORJGVPE-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.80
Rot. Bonds7

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

2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839999) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839999
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1csc2nc(CN(CC(C)C)CC(C)O)[nH]c(=O)c12
InChIInChI=1S/C21H27N3O2S/c1-13(2)9-24(10-15(4)25)11-18-22-20(26)19-17(12-27-21(19)23-18)16-8-6-5-7-14(16)3/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26)
InChIKeyHOFFTONORJGVPE-UHFFFAOYSA-N
XLogP3.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.80
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
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
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-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195356
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[benzyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194892
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
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-(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-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839999) is 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-c1csc2nc(CN(CC(C)C)CC(C)O)[nH]c(=O)c12.
What is the InChIKey of 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HOFFTONORJGVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-13(2)9-24(10-15(4)25)11-18-22-20(26)19-17(12-27-21(19)23-18)16-8-6-5-7-14(16)3/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26).
What are the key properties of 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).