1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione

C25H30ClN5O3 — CID 125025583

About 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione

1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione (PubChem CID 125025583) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

• Compound Name: 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione
• PubChem CID: 125025583
• Molecular Formula: C25H30ClN5O3
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.20
• IUPAC Name: 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione
• SMILES: CC1(C)C(=O)NCCN1C(=O)CCCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C25H30ClN5O3/c1-25(2)24(34)28-13-15-31(25)22(33)10-4-9-21(32)30-14-5-8-20(30)19-11-12-27-23(29-19)17-6-3-7-18(26)16-17/h3,6-7,11-12,16,20H,4-5,8-10,13-15H2,1-2H3,(H,28,34)/t20-/m0/s1
• InChIKey: ZNLKRXLECQUJGD-FQEVSTJZSA-N
• XLogP: 3.37
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione?

The IUPAC name of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione (CID 125025583) is 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione.

What is the SMILES notation for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione?

The canonical SMILES for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione is CC1(C)C(=O)NCCN1C(=O)CCCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione?

The InChIKey is ZNLKRXLECQUJGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-25(2)24(34)28-13-15-31(25)22(33)10-4-9-21(32)30-14-5-8-20(30)19-11-12-27-23(29-19)17-6-3-7-18(26)16-17/h3,6-7,11-12,16,20H,4-5,8-10,13-15H2,1-2H3,(H,28,34)/t20-/m0/s1.

What are the key properties of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione?

1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione has a molecular weight of 484.00 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(2,2-dimethyl-3-oxopiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 125025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).