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

C27H38N6O2 — CID 135933336

IUPAC2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCC1)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H38N6O2/c34-25-20-24(21-31-14-12-30(13-15-31)11-10-22-6-2-1-3-7-22)28-27(29-25)33-18-16-32(17-19-33)26(35)23-8-4-5-9-23/h1-3,6-7,20,23H,4-5,8-19,21H2,(H,28,29,34)
InChIKeyYEXUREOMRMGRKC-UHFFFAOYSA-N
MW478.64 g/mol
LogP1.97
Rot. Bonds7

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

2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933336) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933336
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(C1CCCC1)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H38N6O2/c34-25-20-24(21-31-14-12-30(13-15-31)11-10-22-6-2-1-3-7-22)28-27(29-25)33-18-16-32(17-19-33)26(35)23-8-4-5-9-23/h1-3,6-7,20,23H,4-5,8-19,21H2,(H,28,29,34)
InChIKeyYEXUREOMRMGRKC-UHFFFAOYSA-N
XLogP1.97
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933336) is 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is O=C(C1CCCC1)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is YEXUREOMRMGRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c34-25-20-24(21-31-14-12-30(13-15-31)11-10-22-6-2-1-3-7-22)28-27(29-25)33-18-16-32(17-19-33)26(35)23-8-4-5-9-23/h1-3,6-7,20,23H,4-5,8-19,21H2,(H,28,29,34).
What are the key properties of 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 478.64 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).