4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine

C24H27N7O3S — CID 178172964

About 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine

4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 178172964) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
• PubChem CID: 178172964
• Molecular Formula: C24H27N7O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine
• SMILES: COc1ccc(-c2nnc(-c3ccnc(Nc4cc(N)c(OCCN(C)C)cc4OC)n3)s2)cc1
• InChI: InChI=1S/C24H27N7O3S/c1-31(2)11-12-34-20-14-21(33-4)19(13-17(20)25)28-24-26-10-9-18(27-24)23-30-29-22(35-23)15-5-7-16(32-3)8-6-15/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,27,28)
• InChIKey: WIHNSIINNCRLEW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine (CID 178172964) is 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine is COc1ccc(-c2nnc(-c3ccnc(Nc4cc(N)c(OCCN(C)C)cc4OC)n3)s2)cc1.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?

The InChIKey is WIHNSIINNCRLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-31(2)11-12-34-20-14-21(33-4)19(13-17(20)25)28-24-26-10-9-18(27-24)23-30-29-22(35-23)15-5-7-16(32-3)8-6-15/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,27,28).

What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine?

4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 493.59 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]-6-methoxy-1-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 178172964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).