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

C21H20ClN3S — CID 44635988

IUPAC5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C21H19N3S.ClH/c1-13-4-8-17(9-5-13)24-20-19-18(11-25-21(19)23-12-22-20)16-7-6-14(2)15(3)10-16;/h4-12H,1-3H3,(H,22,23,24);1H
InChIKeyVTNOXSOMYXPWNW-UHFFFAOYSA-N
MW381.93 g/mol
LogP6.45
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635988) has the molecular formula C21H20ClN3S and a molecular weight of 381.93 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID44635988
Molecular FormulaC21H20ClN3S
Molecular Weight381.93 g/mol
Exact Mass381.11
IUPAC Name5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C21H19N3S.ClH/c1-13-4-8-17(9-5-13)24-20-19-18(11-25-21(19)23-12-22-20)16-7-6-14(2)15(3)10-16;/h4-12H,1-3H3,(H,22,23,24);1H
InChIKeyVTNOXSOMYXPWNW-UHFFFAOYSA-N
XLogP6.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635988) is 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is VTNOXSOMYXPWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S.ClH/c1-13-4-8-17(9-5-13)24-20-19-18(11-25-21(19)23-12-22-20)16-7-6-14(2)15(3)10-16;/h4-12H,1-3H3,(H,22,23,24);1H.
What are the key properties of 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).