(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one

C21H24Cl3N7O2 — CID 170405587

About (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one

(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one (PubChem CID 170405587) has the molecular formula C21H24Cl3N7O2 and a molecular weight of 512.83 g/mol. Its IUPAC name is (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
• PubChem CID: 170405587
• Molecular Formula: C21H24Cl3N7O2
• Molecular Weight: 512.83 g/mol
• Exact Mass: 511.11
• IUPAC Name: (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
• SMILES: C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3CNCC(=O)N3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H24Cl3N7O2/c1-12(14-3-2-13(22)8-15(14)23)27-19-16(24)9-26-21(29-19)31-6-4-30(5-7-31)20(33)17-10-25-11-18(32)28-17/h2-3,8-9,12,17,25H,4-7,10-11H2,1H3,(H,28,32)(H,26,27,29)/t12-,17+/m1/s1
• InChIKey: DWBQBTUBHPUXNO-PXAZEXFGSA-N
• XLogP: 2.35
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.83
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one?

The IUPAC name of (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one (CID 170405587) is (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one.

What is the SMILES notation for (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one?

The canonical SMILES for (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one is C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3CNCC(=O)N3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one?

The InChIKey is DWBQBTUBHPUXNO-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H24Cl3N7O2/c1-12(14-3-2-13(22)8-15(14)23)27-19-16(24)9-26-21(29-19)31-6-4-30(5-7-31)20(33)17-10-25-11-18(32)28-17/h2-3,8-9,12,17,25H,4-7,10-11H2,1H3,(H,28,32)(H,26,27,29)/t12-,17+/m1/s1.

What are the key properties of (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one?

(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one has a molecular weight of 512.83 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 170405587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).