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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Related Compounds

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbaldehyde
CID 143793158
2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane
CID 161351581
3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde
CID 143792937
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 59625279
3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane
CID 143793174
tert-butyl (3R,5S)-3-acetyl-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625595
methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625587
N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 143793140
2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625597
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59625431
2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 143793056
tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625262

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).