2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one

C17H28N4O3 — CID 70733974

IUPAC2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCOCCCN1CCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)16-18-12-13(14(22)19-16)15(23)21-9-7-20(8-10-21)6-5-11-24-4/h12H,5-11H2,1-4H3,(H,18,19,22)
InChIKeyFNCXGXZLMKQZQM-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.86
Rot. Bonds5

About 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one

2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70733974) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID70733974
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCOCCCN1CCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)16-18-12-13(14(22)19-16)15(23)21-9-7-20(8-10-21)6-5-11-24-4/h12H,5-11H2,1-4H3,(H,18,19,22)
InChIKeyFNCXGXZLMKQZQM-UHFFFAOYSA-N
XLogP0.86
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol
CID 70766587
2-Tert-butyl-4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-YL)pyrimidine-5-carboxamide
CID 70725285
2-cyclopropyl-N-ethyl-N-(2-morpholin-4-ylethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 74241645
2-methyl-5-(piperazine-1-carbonyl)-1H-pyrimidin-6-one
CID 82509423
2-ethyl-5-(piperazine-1-carbonyl)-1H-pyrimidin-6-one
CID 82510676
2-isopropyl-5-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}pyrimidin-4(3H)-one
CID 91839408
2-methyl-N-(2-morpholin-4-ylethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 110849733
2-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-6-one
CID 110849864
5-(4-ethylpiperazine-1-carbonyl)-1H-pyrimidin-6-one
CID 110850036
5-(4-ethylpiperazine-1-carbonyl)-2-methyl-1H-pyrimidin-6-one
CID 110850037
4-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)piperazine-1-carbaldehyde
CID 110850253
5-(4-acetylpiperazine-1-carbonyl)-2-methyl-1H-pyrimidin-6-one
CID 110850431

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one (CID 70733974) is 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one is COCCCN1CCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1.
What is the InChIKey of 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is FNCXGXZLMKQZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(2,3)16-18-12-13(14(22)19-16)15(23)21-9-7-20(8-10-21)6-5-11-24-4/h12H,5-11H2,1-4H3,(H,18,19,22).
What are the key properties of 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 336.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70733974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).