2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde

C16H18F2N4OS — CID 135240511

About 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde

2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde (PubChem CID 135240511) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde
• PubChem CID: 135240511
• Molecular Formula: C16H18F2N4OS
• Molecular Weight: 352.41 g/mol
• Exact Mass: 352.12
• IUPAC Name: 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde
• SMILES: Cc1csc(-c2nc(CC=O)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C16H18F2N4OS/c1-10-9-24-15(19-10)14-21-12(4-7-23)8-13(22-14)20-11-2-5-16(17,18)6-3-11/h7-9,11H,2-6H2,1H3,(H,20,21,22)
• InChIKey: DTARNIWDMSEUMG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.41
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde?

The IUPAC name of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde (CID 135240511) is 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde?

The canonical SMILES for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde is Cc1csc(-c2nc(CC=O)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde?

The InChIKey is DTARNIWDMSEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-10-9-24-15(19-10)14-21-12(4-7-23)8-13(22-14)20-11-2-5-16(17,18)6-3-11/h7-9,11H,2-6H2,1H3,(H,20,21,22).

What are the key properties of 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde?

2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde has a molecular weight of 352.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 135240511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).