1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid

C25H31Cl2N5O3 — CID 77453600

About 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid

1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 77453600) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid
• PubChem CID: 77453600
• Molecular Formula: C25H31Cl2N5O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid
• SMILES: Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC(C(=O)O)C2)CC1
• InChI: InChI=1S/C25H31Cl2N5O3/c1-16-22(29-15-30-23(16)28-9-6-17-4-5-20(26)21(27)13-17)24(33)31-11-7-19(8-12-31)32-10-2-3-18(14-32)25(34)35/h4-5,13,15,18-19H,2-3,6-12,14H2,1H3,(H,34,35)(H,28,29,30)
• InChIKey: JNUWRBYDXOLNQZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid (CID 77453600) is 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid is Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC(C(=O)O)C2)CC1.

What is the InChIKey of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid?

The InChIKey is JNUWRBYDXOLNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O3/c1-16-22(29-15-30-23(16)28-9-6-17-4-5-20(26)21(27)13-17)24(33)31-11-7-19(8-12-31)32-10-2-3-18(14-32)25(34)35/h4-5,13,15,18-19H,2-3,6-12,14H2,1H3,(H,34,35)(H,28,29,30).

What are the key properties of 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid?

1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 520.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 77453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).