5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine

C22H25ClN6 — CID 95837176

About 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine

5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine (PubChem CID 95837176) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine
• PubChem CID: 95837176
• Molecular Formula: C22H25ClN6
• Molecular Weight: 408.94 g/mol
• Exact Mass: 408.18
• IUPAC Name: 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine
• SMILES: CCc1ncc(CN2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C22H25ClN6/c1-2-20-25-11-15(12-26-20)14-29-10-4-3-5-19(29)21-18(13-27-22(24)28-21)16-6-8-17(23)9-7-16/h6-9,11-13,19H,2-5,10,14H2,1H3,(H2,24,27,28)/t19-/m1/s1
• InChIKey: LITVDLFGKWRTFM-LJQANCHMSA-N
• XLogP: 4.46
• TPSA: 80.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.94
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine (CID 95837176) is 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine is CCc1ncc(CN2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)cn1.

What is the InChIKey of 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine?

The InChIKey is LITVDLFGKWRTFM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-2-20-25-11-15(12-26-20)14-29-10-4-3-5-19(29)21-18(13-27-22(24)28-21)16-6-8-17(23)9-7-16/h6-9,11-13,19H,2-5,10,14H2,1H3,(H2,24,27,28)/t19-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine?

5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine has a molecular weight of 408.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[(2R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 95837176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).