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

C25H33N3O3S — CID 46018546

IUPAC2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C25H33N3O3S/c1-16-9-10-17(2)20(11-16)21-15-32-25-23(21)24(30)26-22(27-25)13-28(12-19(29)14-31-3)18-7-5-4-6-8-18/h9-11,15,18-19,29H,4-8,12-14H2,1-3H3,(H,26,27,30)
InChIKeySIWLAAPFVNKRGC-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.41
Rot. Bonds8

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

2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018546) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018546
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C25H33N3O3S/c1-16-9-10-17(2)20(11-16)21-15-32-25-23(21)24(30)26-22(27-25)13-28(12-19(29)14-31-3)18-7-5-4-6-8-18/h9-11,15,18-19,29H,4-8,12-14H2,1-3H3,(H,26,27,30)
InChIKeySIWLAAPFVNKRGC-UHFFFAOYSA-N
XLogP4.41
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195348
2-[[cyclopropyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195344
2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195343
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195663
5-(2,5-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195664
2-[[cyclohexyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018093
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018297
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
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-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840096
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018546) is 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SIWLAAPFVNKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-16-9-10-17(2)20(11-16)21-15-32-25-23(21)24(30)26-22(27-25)13-28(12-19(29)14-31-3)18-7-5-4-6-8-18/h9-11,15,18-19,29H,4-8,12-14H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 455.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).