N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine

C26H31N5OS — CID 143376475

About N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine

N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 143376475) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 143376475
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: [H]N=C1CCC(c2nc(-c3ccc(OC)cc3)c(-c3ccnc(NC4CCCCC4)n3)s2)CC1
• InChI: InChI=1S/C26H31N5OS/c1-32-21-13-9-17(10-14-21)23-24(33-25(31-23)18-7-11-19(27)12-8-18)22-15-16-28-26(30-22)29-20-5-3-2-4-6-20/h9-10,13-16,18,20,27H,2-8,11-12H2,1H3,(H,28,29,30)/b27-19-
• InChIKey: XYNIFGHDXXQSHP-DIBXZPPDSA-N
• XLogP: 6.70
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 143376475) is N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine is [H]N=C1CCC(c2nc(-c3ccc(OC)cc3)c(-c3ccnc(NC4CCCCC4)n3)s2)CC1.

What is the InChIKey of N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is XYNIFGHDXXQSHP-DIBXZPPDSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-32-21-13-9-17(10-14-21)23-24(33-25(31-23)18-7-11-19(27)12-8-18)22-15-16-28-26(30-22)29-20-5-3-2-4-6-20/h9-10,13-16,18,20,27H,2-8,11-12H2,1H3,(H,28,29,30)/b27-19-.

What are the key properties of N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 461.64 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).