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

C36H48F4N10O2 — CID 159789183

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

N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 159789183) has the molecular formula C36H48F4N10O2 and a molecular weight of 728.84 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
• PubChem CID: 159789183
• Molecular Formula: C36H48F4N10O2
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.39
• IUPAC Name: N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
• SMILES: C=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.CCOC(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1
• InChI: InChI=1S/C18H25F2N5O.C18H23F2N5O/c2*1-4-26-13(3)15-11-16(21-14-5-8-18(19,20)9-6-14)23-17(22-15)25-10-7-12(2)24-25/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,22,23);7,10-11,14H,3-6,8-9H2,1-2H3,(H,21,22,23)
• InChIKey: NIIKDJGGHJEOAA-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine?

The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine (CID 159789183) is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine.

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

The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is C=C(OCC)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.CCOC(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)n1.

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

The InChIKey is NIIKDJGGHJEOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O.C18H23F2N5O/c2*1-4-26-13(3)15-11-16(21-14-5-8-18(19,20)9-6-14)23-17(22-15)25-10-7-12(2)24-25/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,22,23);7,10-11,14H,3-6,8-9H2,1-2H3,(H,21,22,23).

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

N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 728.84 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 159789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).