4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C22H22N4S — CID 21012140

About 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 21012140) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
• PubChem CID: 21012140
• Molecular Formula: C22H22N4S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.16
• IUPAC Name: 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
• SMILES: Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N(C)C)cc4)c23)cc1
• InChI: InChI=1S/C22H22N4S/c1-14-5-7-16(8-6-14)19-15(2)27-22-20(19)21(23-13-24-22)25-17-9-11-18(12-10-17)26(3)4/h5-13H,1-4H3,(H,23,24,25)
• InChIKey: ZSIPGYWYPGTLSJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?

The IUPAC name of 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) is 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N(C)C)cc4)c23)cc1.

What is the InChIKey of 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?

The InChIKey is ZSIPGYWYPGTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-14-5-7-16(8-6-14)19-15(2)27-22-20(19)21(23-13-24-22)25-17-9-11-18(12-10-17)26(3)4/h5-13H,1-4H3,(H,23,24,25).

What are the key properties of 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?

4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 374.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 21012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).