2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

C21H36N6O — CID 53189375

IUPAC2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCNc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C21H36N6O/c1-17-5-12-26(13-6-17)11-3-9-23-20(28)16-18-7-14-27(15-8-18)19-4-10-24-21(22-2)25-19/h4,10,17-18H,3,5-9,11-16H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyUSPJHUUMKKJBDN-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.36
Rot. Bonds8

About 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 53189375) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
PubChem CID53189375
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCNc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C21H36N6O/c1-17-5-12-26(13-6-17)11-3-9-23-20(28)16-18-7-14-27(15-8-18)19-4-10-24-21(22-2)25-19/h4,10,17-18H,3,5-9,11-16H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyUSPJHUUMKKJBDN-UHFFFAOYSA-N
XLogP2.36
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (CID 53189375) is 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is CNc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1.
What is the InChIKey of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The InChIKey is USPJHUUMKKJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-17-5-12-26(13-6-17)11-3-9-23-20(28)16-18-7-14-27(15-8-18)19-4-10-24-21(22-2)25-19/h4,10,17-18H,3,5-9,11-16H2,1-2H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 388.56 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 53189375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).