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

C31H39BrF4N10O — CID 158389700

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

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 158389700) has the molecular formula C31H39BrF4N10O and a molecular weight of 723.62 g/mol. Its IUPAC name is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
• PubChem CID: 158389700
• Molecular Formula: C31H39BrF4N10O
• Molecular Weight: 723.62 g/mol
• Exact Mass: 722.24
• IUPAC Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
• SMILES: COCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.Cc1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C16H21F2N5O.C15H18BrF2N5/c1-11-5-8-23(22-11)15-20-13(10-24-2)9-14(21-15)19-12-3-6-16(17,18)7-4-12;1-10-4-7-23(22-10)14-20-12(9-16)8-13(21-14)19-11-2-5-15(17,18)6-3-11/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,20,21);4,7-8,11H,2-3,5-6,9H2,1H3,(H,19,20,21)
• InChIKey: GWUMIFMMLVZHFA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.62
LogP ≤ 5	6.96
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-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?

The IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 158389700) is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

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

The canonical SMILES for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is COCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.Cc1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.

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

The InChIKey is GWUMIFMMLVZHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O.C15H18BrF2N5/c1-11-5-8-23(22-11)15-20-13(10-24-2)9-14(21-15)19-12-3-6-16(17,18)7-4-12;1-10-4-7-23(22-10)14-20-12(9-16)8-13(21-14)19-11-2-5-15(17,18)6-3-11/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,20,21);4,7-8,11H,2-3,5-6,9H2,1H3,(H,19,20,21).

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

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 723.62 g/mol, XLogP of 6.96, 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-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 158389700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).