[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol

C21H26N3O4S+ — CID 9250923

IUPAC[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
SMILESCOc1cc(CO)ccc1Oc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C21H25N3O4S/c1-13-14(2)29-21-19(13)20(22-18(23-21)11-24-6-8-27-9-7-24)28-16-5-4-15(12-25)10-17(16)26-3/h4-5,10,25H,6-9,11-12H2,1-3H3/p+1
InChIKeySNTOXRJOTHTJEM-UHFFFAOYSA-O
MW416.52 g/mol
LogP2.02
Rot. Bonds6

About [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol

[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol (PubChem CID 9250923) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
PubChem CID9250923
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
SMILESCOc1cc(CO)ccc1Oc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C21H25N3O4S/c1-13-14(2)29-21-19(13)20(22-18(23-21)11-24-6-8-27-9-7-24)28-16-5-4-15(12-25)10-17(16)26-3/h4-5,10,25H,6-9,11-12H2,1-3H3/p+1
InChIKeySNTOXRJOTHTJEM-UHFFFAOYSA-O
XLogP2.02
TPSA78.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009
4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9111922
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9113338
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9281609
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5,6-trimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 4811315
4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9112514

Frequently Asked Questions

What is the IUPAC name of [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol?
The IUPAC name of [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol (CID 9250923) is [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol.
What is the SMILES notation for [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol?
The canonical SMILES for [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol is COc1cc(CO)ccc1Oc1nc(C[NH+]2CCOCC2)nc2sc(C)c(C)c12.
What is the InChIKey of [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol?
The InChIKey is SNTOXRJOTHTJEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-13-14(2)29-21-19(13)20(22-18(23-21)11-24-6-8-27-9-7-24)28-16-5-4-15(12-25)10-17(16)26-3/h4-5,10,25H,6-9,11-12H2,1-3H3/p+1.
What are the key properties of [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol?
[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol has a molecular weight of 416.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol is sourced from PubChem (CID 9250923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).