2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C29H44N6O2 — CID 135933334

IUPAC2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C29H44N6O2/c1-3-5-11-25(4-2)28(37)34-18-20-35(21-19-34)29-30-26(22-27(36)31-29)23-33-16-14-32(15-17-33)13-12-24-9-7-6-8-10-24/h6-10,22,25H,3-5,11-21,23H2,1-2H3,(H,30,31,36)
InChIKeyPZHGWIURKKKLOQ-UHFFFAOYSA-N
MW508.71 g/mol
LogP3.00
Rot. Bonds11

About 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933334) has the molecular formula C29H44N6O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933334
Molecular FormulaC29H44N6O2
Molecular Weight508.71 g/mol
Exact Mass508.35
IUPAC Name2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C29H44N6O2/c1-3-5-11-25(4-2)28(37)34-18-20-35(21-19-34)29-30-26(22-27(36)31-29)23-33-16-14-32(15-17-33)13-12-24-9-7-6-8-10-24/h6-10,22,25H,3-5,11-21,23H2,1-2H3,(H,30,31,36)
InChIKeyPZHGWIURKKKLOQ-UHFFFAOYSA-N
XLogP3.00
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136836751
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933349
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836735
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136836734
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136742984
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537850
(2S)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933334) is 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is CCCCC(CC)C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is PZHGWIURKKKLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O2/c1-3-5-11-25(4-2)28(37)34-18-20-35(21-19-34)29-30-26(22-27(36)31-29)23-33-16-14-32(15-17-33)13-12-24-9-7-6-8-10-24/h6-10,22,25H,3-5,11-21,23H2,1-2H3,(H,30,31,36).
What are the key properties of 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 508.71 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).