[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone

C25H22ClN5O — CID 125023413

About [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone

[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 125023413) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 125023413
• Molecular Formula: C25H22ClN5O
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.15
• IUPAC Name: [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
• SMILES: O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C25H22ClN5O/c26-20-7-3-6-18(15-20)24-28-11-10-22(29-24)23-9-4-13-31(23)25(32)21-8-2-1-5-19(21)16-30-14-12-27-17-30/h1-3,5-8,10-12,14-15,17,23H,4,9,13,16H2/t23-/m1/s1
• InChIKey: YYBKRACEQWLYOW-HSZRJFAPSA-N
• XLogP: 5.02
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone (CID 125023413) is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?

The InChIKey is YYBKRACEQWLYOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClN5O/c26-20-7-3-6-18(15-20)24-28-11-10-22(29-24)23-9-4-13-31(23)25(32)21-8-2-1-5-19(21)16-30-14-12-27-17-30/h1-3,5-8,10-12,14-15,17,23H,4,9,13,16H2/t23-/m1/s1.

What are the key properties of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone?

[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 443.94 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 125023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).