6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine

C37H51BrF4N10O — CID 160784473

About 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine

6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine (PubChem CID 160784473) has the molecular formula C37H51BrF4N10O and a molecular weight of 807.78 g/mol. Its IUPAC name is 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine
• PubChem CID: 160784473
• Molecular Formula: C37H51BrF4N10O
• Molecular Weight: 807.78 g/mol
• Exact Mass: 806.34
• IUPAC Name: 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine
• SMILES: Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)OC(C)C)n2)n1
• InChI: InChI=1S/C20H29F2N5O.C17H22BrF2N5/c1-12(2)28-15(5)17-11-18(23-16-6-8-20(21,22)9-7-16)25-19(24-17)27-14(4)10-13(3)26-27;1-10-8-11(2)25(24-10)16-22-14(12(3)18)9-15(23-16)21-13-4-6-17(19,20)7-5-13/h10-12,15-16H,6-9H2,1-5H3,(H,23,24,25);8-9,12-13H,4-7H2,1-3H3,(H,21,22,23)
• InChIKey: SBAHFKARFYQICK-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.78
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine?

The IUPAC name of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine (CID 160784473) is 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine?

The canonical SMILES for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine is Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)OC(C)C)n2)n1.

What is the InChIKey of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine?

The InChIKey is SBAHFKARFYQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N5O.C17H22BrF2N5/c1-12(2)28-15(5)17-11-18(23-16-6-8-20(21,22)9-7-16)25-19(24-17)27-14(4)10-13(3)26-27;1-10-8-11(2)25(24-10)16-22-14(12(3)18)9-15(23-16)21-13-4-6-17(19,20)7-5-13/h10-12,15-16H,6-9H2,1-5H3,(H,23,24,25);8-9,12-13H,4-7H2,1-3H3,(H,21,22,23).

What are the key properties of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine?

6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine has a molecular weight of 807.78 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 160784473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).