2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H34N4O3S — CID 42839861

IUPAC2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN(CCC(C)C)CC(O)CN3CCOCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H34N4O3S/c1-14(2)5-6-25(12-17(26)11-24-7-9-28-10-8-24)13-18-22-20(27)19-15(3)16(4)29-21(19)23-18/h14,17,26H,5-13H2,1-4H3,(H,22,23,27)
InChIKeyFGLKUMDGEBWHDK-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.14
Rot. Bonds9

About 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839861) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839861
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN(CCC(C)C)CC(O)CN3CCOCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H34N4O3S/c1-14(2)5-6-25(12-17(26)11-24-7-9-28-10-8-24)13-18-22-20(27)19-15(3)16(4)29-21(19)23-18/h14,17,26H,5-13H2,1-4H3,(H,22,23,27)
InChIKeyFGLKUMDGEBWHDK-UHFFFAOYSA-N
XLogP2.14
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018525
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194330
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194307
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195616
2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24715009
5,6-dimethyl-2-[(3-morpholin-4-ylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39148739
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24715007
5-[[(2-hydroxy-3-methylbutyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843895

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839861) is 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN(CCC(C)C)CC(O)CN3CCOCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FGLKUMDGEBWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-14(2)5-6-25(12-17(26)11-24-7-9-28-10-8-24)13-18-22-20(27)19-15(3)16(4)29-21(19)23-18/h14,17,26H,5-13H2,1-4H3,(H,22,23,27).
What are the key properties of 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.60 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).