2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile

C21H25F2N7O2 — CID 162616303

About 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile (PubChem CID 162616303) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile
• PubChem CID: 162616303
• Molecular Formula: C21H25F2N7O2
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile
• SMILES: CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(/N=C2\CCC[C@@H](O)C2(C)C)n1
• InChI: InChI=1S/C21H25F2N7O2/c1-20(2)15(5-4-6-16(20)31)29-17-13(7-24)9-26-19(30-17)27-10-14-8-25-12-28-18(14)32-11-21(3,22)23/h8-9,12,16,31H,4-6,10-11H2,1-3H3,(H,26,27,30)/b29-15+/t16-/m1/s1
• InChIKey: IECCANMUTBUANW-LDMCCHCGSA-N
• XLogP: 3.43
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile (CID 162616303) is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(/N=C2\CCC[C@@H](O)C2(C)C)n1.

What is the InChIKey of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile?

The InChIKey is IECCANMUTBUANW-LDMCCHCGSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-20(2)15(5-4-6-16(20)31)29-17-13(7-24)9-26-19(30-17)27-10-14-8-25-12-28-18(14)32-11-21(3,22)23/h8-9,12,16,31H,4-6,10-11H2,1-3H3,(H,26,27,30)/b29-15+/t16-/m1/s1.

What are the key properties of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile?

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile has a molecular weight of 445.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162616303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).