5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride

C22H22ClN3OS — CID 44635991

IUPAC5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCCOc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-4-26-18-9-7-17(8-10-18)25-21-20-19(12-27-22(20)24-13-23-21)16-6-5-14(2)15(3)11-16;/h5-13H,4H2,1-3H3,(H,23,24,25);1H
InChIKeyYKQUPJQXYBCHNB-UHFFFAOYSA-N
MW411.96 g/mol
LogP6.54
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride

5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635991) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID44635991
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCCOc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-4-26-18-9-7-17(8-10-18)25-21-20-19(12-27-22(20)24-13-23-21)16-6-5-14(2)15(3)11-16;/h5-13H,4H2,1-3H3,(H,23,24,25);1H
InChIKeyYKQUPJQXYBCHNB-UHFFFAOYSA-N
XLogP6.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
N-(2,4-dimethylphenyl)-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011311
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
N-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011399
N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635936
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635991) is 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is CCOc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is YKQUPJQXYBCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.ClH/c1-4-26-18-9-7-17(8-10-18)25-21-20-19(12-27-22(20)24-13-23-21)16-6-5-14(2)15(3)11-16;/h5-13H,4H2,1-3H3,(H,23,24,25);1H.
What are the key properties of 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).