(2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C23H27Cl3N6O3 — CID 170310020

About (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 170310020) has the molecular formula C23H27Cl3N6O3 and a molecular weight of 541.87 g/mol. Its IUPAC name is (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 170310020
• Molecular Formula: C23H27Cl3N6O3
• Molecular Weight: 541.87 g/mol
• Exact Mass: 540.12
• IUPAC Name: (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1nc(N2CCN(C(=O)[C@H]3CCCN3C(=O)O)CC2)nc(NC(C)c2ccc(Cl)cc2Cl)c1Cl
• InChI: InChI=1S/C23H27Cl3N6O3/c1-13(16-6-5-15(24)12-17(16)25)27-20-19(26)14(2)28-22(29-20)31-10-8-30(9-11-31)21(33)18-4-3-7-32(18)23(34)35/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H,34,35)(H,27,28,29)/t13?,18-/m1/s1
• InChIKey: ZIPYMQVLUUQWCA-PQJIZZRHSA-N
• XLogP: 4.71
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 170310020) is (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is Cc1nc(N2CCN(C(=O)[C@H]3CCCN3C(=O)O)CC2)nc(NC(C)c2ccc(Cl)cc2Cl)c1Cl.

What is the InChIKey of (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The InChIKey is ZIPYMQVLUUQWCA-PQJIZZRHSA-N. The full InChI is InChI=1S/C23H27Cl3N6O3/c1-13(16-6-5-15(24)12-17(16)25)27-20-19(26)14(2)28-22(29-20)31-10-8-30(9-11-31)21(33)18-4-3-7-32(18)23(34)35/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H,34,35)(H,27,28,29)/t13?,18-/m1/s1.

What are the key properties of (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

(2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 541.87 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170310020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).