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

C26H38N6O3 — CID 135933282

IUPAC2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)CC(C)(C)C)CC4)n3)CC2)cc1
InChIInChI=1S/C26H38N6O3/c1-26(2,3)18-24(34)31-13-15-32(16-14-31)25-27-20(17-23(33)28-25)19-29-9-11-30(12-10-29)21-5-7-22(35-4)8-6-21/h5-8,17H,9-16,18-19H2,1-4H3,(H,27,28,33)
InChIKeyBDXASROICNNRLL-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.19
Rot. Bonds6

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

2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933282) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933282
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)CC(C)(C)C)CC4)n3)CC2)cc1
InChIInChI=1S/C26H38N6O3/c1-26(2,3)18-24(34)31-13-15-32(16-14-31)25-27-20(17-23(33)28-25)19-29-9-11-30(12-10-29)21-5-7-22(35-4)8-6-21/h5-8,17H,9-16,18-19H2,1-4H3,(H,27,28,33)
InChIKeyBDXASROICNNRLL-UHFFFAOYSA-N
XLogP2.19
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136811682
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933432
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
2-[4-[(2R)-2-ethylhexanoyl]piperazin-1-yl]-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136836751
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
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-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933159
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135911475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933282) is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is COc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)CC(C)(C)C)CC4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is BDXASROICNNRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-26(2,3)18-24(34)31-13-15-32(16-14-31)25-27-20(17-23(33)28-25)19-29-9-11-30(12-10-29)21-5-7-22(35-4)8-6-21/h5-8,17H,9-16,18-19H2,1-4H3,(H,27,28,33).
What are the key properties of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 482.63 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).