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

C29H35BrF4N10O — CID 158841323

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

6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 158841323) has the molecular formula C29H35BrF4N10O and a molecular weight of 695.56 g/mol. Its IUPAC name is 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
• PubChem CID: 158841323
• Molecular Formula: C29H35BrF4N10O
• Molecular Weight: 695.56 g/mol
• Exact Mass: 694.21
• IUPAC Name: 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
• SMILES: COCc1cc(NC2CC(F)(F)C2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CC(F)(F)C3)n2)n1
• InChI: InChI=1S/C15H19F2N5O.C14H16BrF2N5/c1-9-4-10(2)22(21-9)14-19-11(8-23-3)5-13(20-14)18-12-6-15(16,17)7-12;1-8-3-9(2)22(21-8)13-19-10(7-15)4-12(20-13)18-11-5-14(16,17)6-11/h4-5,12H,6-8H2,1-3H3,(H,18,19,20);3-4,11H,5-7H2,1-2H3,(H,18,19,20)
• InChIKey: IYGXHBSXISUXHZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.56
LogP ≤ 5	6.02
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-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine?

The IUPAC name of 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine (CID 158841323) is 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine.

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

The canonical SMILES for 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NC2CC(F)(F)C2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CC(F)(F)C3)n2)n1.

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

The InChIKey is IYGXHBSXISUXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O.C14H16BrF2N5/c1-9-4-10(2)22(21-9)14-19-11(8-23-3)5-13(20-14)18-12-6-15(16,17)7-12;1-8-3-9(2)22(21-8)13-19-10(7-15)4-12(20-13)18-11-5-14(16,17)6-11/h4-5,12H,6-8H2,1-3H3,(H,18,19,20);3-4,11H,5-7H2,1-2H3,(H,18,19,20).

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

6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 695.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(3,3-difluorocyclobutyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 158841323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).