5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H30N4O5S — CID 46018797

IUPAC5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN(C)CC(O)CN4CCOCC4)[nH]c(=O)c23)cc1OC
InChIInChI=1S/C23H30N4O5S/c1-26(11-16(28)12-27-6-8-32-9-7-27)13-20-24-22(29)21-17(14-33-23(21)25-20)15-4-5-18(30-2)19(10-15)31-3/h4-5,10,14,16,28H,6-9,11-13H2,1-3H3,(H,24,25,29)
InChIKeyNIWQRSWXCBZRSD-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.79
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018797) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018797
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN(C)CC(O)CN4CCOCC4)[nH]c(=O)c23)cc1OC
InChIInChI=1S/C23H30N4O5S/c1-26(11-16(28)12-27-6-8-32-9-7-27)13-20-24-22(29)21-17(14-33-23(21)25-20)15-4-5-18(30-2)19(10-15)31-3/h4-5,10,14,16,28H,6-9,11-13H2,1-3H3,(H,24,25,29)
InChIKeyNIWQRSWXCBZRSD-UHFFFAOYSA-N
XLogP1.79
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018797) is 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(CN(C)CC(O)CN4CCOCC4)[nH]c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NIWQRSWXCBZRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-26(11-16(28)12-27-6-8-32-9-7-27)13-20-24-22(29)21-17(14-33-23(21)25-20)15-4-5-18(30-2)19(10-15)31-3/h4-5,10,14,16,28H,6-9,11-13H2,1-3H3,(H,24,25,29).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 474.58 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).