1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid

C19H22Cl2N4O3 — CID 53317886

IUPAC1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22Cl2N4O3/c1-28-19-23-16(22-7-4-12-2-3-14(20)10-15(12)21)11-17(24-19)25-8-5-13(6-9-25)18(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyBYAWAXOLOBCSIC-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.75
Rot. Bonds7

About 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 53317886) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID53317886
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Name1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22Cl2N4O3/c1-28-19-23-16(22-7-4-12-2-3-14(20)10-15(12)21)11-17(24-19)25-8-5-13(6-9-25)18(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyBYAWAXOLOBCSIC-UHFFFAOYSA-N
XLogP3.75
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid (CID 53317886) is 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BYAWAXOLOBCSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-28-19-23-16(22-7-4-12-2-3-14(20)10-15(12)21)11-17(24-19)25-8-5-13(6-9-25)18(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 425.32 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53317886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).