4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine

C62H78N16S3 — CID 158916705

About 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine

4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine (PubChem CID 158916705) has the molecular formula C62H78N16S3 and a molecular weight of 1143.62 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
• PubChem CID: 158916705
• Molecular Formula: C62H78N16S3
• Molecular Weight: 1143.62 g/mol
• Exact Mass: 1142.58
• IUPAC Name: 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
• SMILES: CCN(CC)CCCNCc1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.Cc1cc(C)cc(Nc2nccc(-c3csc(CN(C)C)n3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(CN4CCCCC4)n3)n2)c1
• InChI: InChI=1S/C23H32N6S.C21H25N5S.C18H21N5S/c1-5-29(6-2)11-7-9-24-15-22-27-21(16-30-22)20-8-10-25-23(28-20)26-19-13-17(3)12-18(4)14-19;1-15-10-16(2)12-17(11-15)23-21-22-7-6-18(25-21)19-14-27-20(24-19)13-26-8-4-3-5-9-26;1-12-7-13(2)9-14(8-12)20-18-19-6-5-15(22-18)16-11-24-17(21-16)10-23(3)4/h8,10,12-14,16,24H,5-7,9,11,15H2,1-4H3,(H,25,26,28);6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,22,23,25);5-9,11H,10H2,1-4H3,(H,19,20,22)
• InChIKey: JHHXURMYKMFEHL-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 173.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.62
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine (CID 158916705) is 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine is CCN(CC)CCCNCc1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.Cc1cc(C)cc(Nc2nccc(-c3csc(CN(C)C)n3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(CN4CCCCC4)n3)n2)c1.

What is the InChIKey of 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

The InChIKey is JHHXURMYKMFEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6S.C21H25N5S.C18H21N5S/c1-5-29(6-2)11-7-9-24-15-22-27-21(16-30-22)20-8-10-25-23(28-20)26-19-13-17(3)12-18(4)14-19;1-15-10-16(2)12-17(11-15)23-21-22-7-6-18(25-21)19-14-27-20(24-19)13-26-8-4-3-5-9-26;1-12-7-13(2)9-14(8-12)20-18-19-6-5-15(22-18)16-11-24-17(21-16)10-23(3)4/h8,10,12-14,16,24H,5-7,9,11,15H2,1-4H3,(H,25,26,28);6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,22,23,25);5-9,11H,10H2,1-4H3,(H,19,20,22).

What are the key properties of 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine?

4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine has a molecular weight of 1143.62 g/mol, XLogP of 13.75, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;N-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine;N-(3,5-dimethylphenyl)-4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158916705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).