2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C28H42N6O3 — CID 136836751

IUPAC2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C28H42N6O3/c1-4-6-8-22(5-2)27(36)33-15-17-34(18-16-33)28-29-23(19-26(35)30-28)21-31-11-13-32(14-12-31)24-9-7-10-25(20-24)37-3/h7,9-10,19-20,22H,4-6,8,11-18,21H2,1-3H3,(H,29,30,35)/t22-/m1/s1
InChIKeyLAYLHECJMXAXSU-JOCHJYFZSA-N
MW510.68 g/mol
LogP2.97
Rot. Bonds10

About 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 136836751) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID136836751
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC Name2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C28H42N6O3/c1-4-6-8-22(5-2)27(36)33-15-17-34(18-16-33)28-29-23(19-26(35)30-28)21-31-11-13-32(14-12-31)24-9-7-10-25(20-24)37-3/h7,9-10,19-20,22H,4-6,8,11-18,21H2,1-3H3,(H,29,30,35)/t22-/m1/s1
InChIKeyLAYLHECJMXAXSU-JOCHJYFZSA-N
XLogP2.97
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933334
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136811682
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136742984
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-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 136836751) is 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is LAYLHECJMXAXSU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-4-6-8-22(5-2)27(36)33-15-17-34(18-16-33)28-29-23(19-26(35)30-28)21-31-11-13-32(14-12-31)24-9-7-10-25(20-24)37-3/h7,9-10,19-20,22H,4-6,8,11-18,21H2,1-3H3,(H,29,30,35)/t22-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 510.68 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136836751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).