1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

C20H25ClN6O2 — CID 19139209

IUPAC1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1c(N2CCC(C(=O)O)CC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN6O2/c21-15-2-1-3-16(12-15)25-8-10-27(11-9-25)19-17(22)18(23-13-24-19)26-6-4-14(5-7-26)20(28)29/h1-3,12-14H,4-11,22H2,(H,28,29)
InChIKeyFKEKXLNHBFNMPU-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.34
Rot. Bonds4

About 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 19139209) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID19139209
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1c(N2CCC(C(=O)O)CC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN6O2/c21-15-2-1-3-16(12-15)25-8-10-27(11-9-25)19-17(22)18(23-13-24-19)26-6-4-14(5-7-26)20(28)29/h1-3,12-14H,4-11,22H2,(H,28,29)
InChIKeyFKEKXLNHBFNMPU-UHFFFAOYSA-N
XLogP2.34
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138681
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
1-(5,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 19137230
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19139156
4-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-5-amine
CID 79910450
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
CID 22539526

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 19139209) is 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is Nc1c(N2CCC(C(=O)O)CC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is FKEKXLNHBFNMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c21-15-2-1-3-16(12-15)25-8-10-27(11-9-25)19-17(22)18(23-13-24-19)26-6-4-14(5-7-26)20(28)29/h1-3,12-14H,4-11,22H2,(H,28,29).
What are the key properties of 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 416.91 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 19139209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).