1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

C31H38N6OS — CID 58377308

About 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (PubChem CID 58377308) has the molecular formula C31H38N6OS and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
• PubChem CID: 58377308
• Molecular Formula: C31H38N6OS
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
• SMILES: CCCc1nc(-c2cccc(C)c2)c(-c2ccnc(Nc3ccc(N(C)CCN4CCOCC4)c(C)c3)n2)s1
• InChI: InChI=1S/C31H38N6OS/c1-5-7-28-35-29(24-9-6-8-22(2)20-24)30(39-28)26-12-13-32-31(34-26)33-25-10-11-27(23(3)21-25)36(4)14-15-37-16-18-38-19-17-37/h6,8-13,20-21H,5,7,14-19H2,1-4H3,(H,32,33,34)
• InChIKey: QOUXWUICWFOFFM-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The IUPAC name of 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (CID 58377308) is 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The canonical SMILES for 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is CCCc1nc(-c2cccc(C)c2)c(-c2ccnc(Nc3ccc(N(C)CCN4CCOCC4)c(C)c3)n2)s1.

What is the InChIKey of 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

The InChIKey is QOUXWUICWFOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS/c1-5-7-28-35-29(24-9-6-8-22(2)20-24)30(39-28)26-12-13-32-31(34-26)33-25-10-11-27(23(3)21-25)36(4)14-15-37-16-18-38-19-17-37/h6,8-13,20-21H,5,7,14-19H2,1-4H3,(H,32,33,34).

What are the key properties of 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?

1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine has a molecular weight of 542.75 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-dimethyl-4-N-[4-[4-(3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 58377308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).