6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine

C33H43BrF4N10O — CID 158045001

About 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 158045001) has the molecular formula C33H43BrF4N10O and a molecular weight of 751.67 g/mol. Its IUPAC name is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
• PubChem CID: 158045001
• Molecular Formula: C33H43BrF4N10O
• Molecular Weight: 751.67 g/mol
• Exact Mass: 750.27
• IUPAC Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
• SMILES: COCc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C17H23F2N5O.C16H20BrF2N5/c1-11-8-12(2)24(23-11)16-21-14(10-25-3)9-15(22-16)20-13-4-6-17(18,19)7-5-13;1-10-7-11(2)24(23-10)15-21-13(9-17)8-14(22-15)20-12-3-5-16(18,19)6-4-12/h8-9,13H,4-7,10H2,1-3H3,(H,20,21,22);7-8,12H,3-6,9H2,1-2H3,(H,20,21,22)
• InChIKey: FIUOCRZAWWSYHL-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.67
LogP ≤ 5	7.58
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-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine?

The IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine (CID 158045001) is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine.

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

The canonical SMILES for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.

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

The InChIKey is FIUOCRZAWWSYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O.C16H20BrF2N5/c1-11-8-12(2)24(23-11)16-21-14(10-25-3)9-15(22-16)20-13-4-6-17(18,19)7-5-13;1-10-7-11(2)24(23-10)15-21-13(9-17)8-14(22-15)20-12-3-5-16(18,19)6-4-12/h8-9,13H,4-7,10H2,1-3H3,(H,20,21,22);7-8,12H,3-6,9H2,1-2H3,(H,20,21,22).

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

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 751.67 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 158045001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).