4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid

C22H29N5O3 — CID 141132596

IUPAC4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCCCC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)O)CC3)ncn2)cc1
InChIInChI=1S/C22H29N5O3/c1-3-4-19(28)17-5-7-18(8-6-17)25-20-13-21(24-15-23-20)26(2)14-16-9-11-27(12-10-16)22(29)30/h5-8,13,15-16H,3-4,9-12,14H2,1-2H3,(H,29,30)(H,23,24,25)
InChIKeyQGRYRYRKBQSJPL-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.03
Rot. Bonds8

About 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid

4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 141132596) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
PubChem CID141132596
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCCCC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)O)CC3)ncn2)cc1
InChIInChI=1S/C22H29N5O3/c1-3-4-19(28)17-5-7-18(8-6-17)25-20-13-21(24-15-23-20)26(2)14-16-9-11-27(12-10-16)22(29)30/h5-8,13,15-16H,3-4,9-12,14H2,1-2H3,(H,29,30)(H,23,24,25)
InChIKeyQGRYRYRKBQSJPL-UHFFFAOYSA-N
XLogP4.03
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid (CID 141132596) is 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid is CCCC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)O)CC3)ncn2)cc1.
What is the InChIKey of 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is QGRYRYRKBQSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-4-19(28)17-5-7-18(8-6-17)25-20-13-21(24-15-23-20)26(2)14-16-9-11-27(12-10-16)22(29)30/h5-8,13,15-16H,3-4,9-12,14H2,1-2H3,(H,29,30)(H,23,24,25).
What are the key properties of 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 411.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141132596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).