2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone

C21H34N4O3 — CID 143793168

IUPAC2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CNCC(C(C)=O)C1
InChIInChI=1S/C21H34N4O3/c1-14(26)16-9-15(11-22-12-16)10-18(27)17-13-24-20(21(2,3)4)25-19(17)23-7-6-8-28-5/h13,15-16,22H,6-12H2,1-5H3,(H,23,24,25)
InChIKeyDCPQIYYWYFASGO-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.61
Rot. Bonds9

About 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone

2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone (PubChem CID 143793168) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone
PubChem CID143793168
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CNCC(C(C)=O)C1
InChIInChI=1S/C21H34N4O3/c1-14(26)16-9-15(11-22-12-16)10-18(27)17-13-24-20(21(2,3)4)25-19(17)23-7-6-8-28-5/h13,15-16,22H,6-12H2,1-5H3,(H,23,24,25)
InChIKeyDCPQIYYWYFASGO-UHFFFAOYSA-N
XLogP2.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone (CID 143793168) is 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone is COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CNCC(C(C)=O)C1.
What is the InChIKey of 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone?
The InChIKey is DCPQIYYWYFASGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-14(26)16-9-15(11-22-12-16)10-18(27)17-13-24-20(21(2,3)4)25-19(17)23-7-6-8-28-5/h13,15-16,22H,6-12H2,1-5H3,(H,23,24,25).
What are the key properties of 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone?
2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone has a molecular weight of 390.53 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylpiperidin-3-yl)-1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 143793168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).