4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C21H20N4S — CID 28850735

IUPAC4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1C
InChIInChI=1S/C21H20N4S/c1-12-4-5-15(10-13(12)2)18-14(3)26-21-19(18)20(23-11-24-21)25-17-8-6-16(22)7-9-17/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyCLZBZBDUQRJPIH-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.61
Rot. Bonds3

About 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 28850735) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID28850735
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1C
InChIInChI=1S/C21H20N4S/c1-12-4-5-15(10-13(12)2)18-14(3)26-21-19(18)20(23-11-24-21)25-17-8-6-16(22)7-9-17/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyCLZBZBDUQRJPIH-UHFFFAOYSA-N
XLogP5.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011540
5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012118
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28852465
propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21009569
5-(3,4-dimethylphenyl)-6-methyl-N-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505317
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010016
N'-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 28850740
N-(2,3-dimethylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009603
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
5-(3,4-dimethylphenyl)-N-(2-ethyl-6-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28695543
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (CID 28850735) is 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1C.
What is the InChIKey of 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is CLZBZBDUQRJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-12-4-5-15(10-13(12)2)18-14(3)26-21-19(18)20(23-11-24-21)25-17-8-6-16(22)7-9-17/h4-11H,22H2,1-3H3,(H,23,24,25).
What are the key properties of 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 360.49 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 28850735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).