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

C24H33N3O3S — CID 42839714

IUPAC5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)CC(C)C
InChIInChI=1S/C24H33N3O3S/c1-6-30-13-18(28)11-27(10-15(2)3)12-21-25-23(29)22-20(14-31-24(22)26-21)19-9-16(4)7-8-17(19)5/h7-9,14-15,18,28H,6,10-13H2,1-5H3,(H,25,26,29)
InChIKeyZAIPNTFZZGHWCG-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.12
Rot. Bonds10

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

5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839714) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839714
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)CC(C)C
InChIInChI=1S/C24H33N3O3S/c1-6-30-13-18(28)11-27(10-15(2)3)12-21-25-23(29)22-20(14-31-24(22)26-21)19-9-16(4)7-8-17(19)5/h7-9,14-15,18,28H,6,10-13H2,1-5H3,(H,25,26,29)
InChIKeyZAIPNTFZZGHWCG-UHFFFAOYSA-N
XLogP4.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018297
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-(2,4-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-(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-[[[(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-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195348
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-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839714) is 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCOCC(O)CN(Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)CC(C)C.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZAIPNTFZZGHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-6-30-13-18(28)11-27(10-15(2)3)12-21-25-23(29)22-20(14-31-24(22)26-21)19-9-16(4)7-8-17(19)5/h7-9,14-15,18,28H,6,10-13H2,1-5H3,(H,25,26,29).
What are the key properties of 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.61 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).