1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

C17H19ClN4O2 — CID 56865345

IUPAC1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESNc1nccc(N2CCC(Cc3ccccc3Cl)(C(=O)O)CC2)n1
InChIInChI=1S/C17H19ClN4O2/c18-13-4-2-1-3-12(13)11-17(15(23)24)6-9-22(10-7-17)14-5-8-20-16(19)21-14/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21)
InChIKeyBXLTXNWLAIFHEB-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 56865345) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID56865345
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESNc1nccc(N2CCC(Cc3ccccc3Cl)(C(=O)O)CC2)n1
InChIInChI=1S/C17H19ClN4O2/c18-13-4-2-1-3-12(13)11-17(15(23)24)6-9-22(10-7-17)14-5-8-20-16(19)21-14/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21)
InChIKeyBXLTXNWLAIFHEB-UHFFFAOYSA-N
XLogP2.63
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid (CID 56865345) is 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid is Nc1nccc(N2CCC(Cc3ccccc3Cl)(C(=O)O)CC2)n1.
What is the InChIKey of 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BXLTXNWLAIFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-13-4-2-1-3-12(13)11-17(15(23)24)6-9-22(10-7-17)14-5-8-20-16(19)21-14/h1-5,8H,6-7,9-11H2,(H,23,24)(H2,19,20,21).
What are the key properties of 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 346.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-4-yl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56865345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).