2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

C28H33ClN6O3 — CID 135933432

IUPAC2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1
InChIInChI=1S/C28H33ClN6O3/c1-21-2-6-24(7-3-21)33-12-10-32(11-13-33)19-23-18-26(36)31-28(30-23)35-16-14-34(15-17-35)27(37)20-38-25-8-4-22(29)5-9-25/h2-9,18H,10-17,19-20H2,1H3,(H,30,31,36)
InChIKeyGBWZVNJXJYNSRX-UHFFFAOYSA-N
MW537.06 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one

2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933432) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933432
Molecular FormulaC28H33ClN6O3
Molecular Weight537.06 g/mol
Exact Mass536.23
IUPAC Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1
InChIInChI=1S/C28H33ClN6O3/c1-21-2-6-24(7-3-21)33-12-10-32(11-13-33)19-23-18-26(36)31-28(30-23)35-16-14-34(15-17-35)27(37)20-38-25-8-4-22(29)5-9-25/h2-9,18H,10-17,19-20H2,1H3,(H,30,31,36)
InChIKeyGBWZVNJXJYNSRX-UHFFFAOYSA-N
XLogP2.78
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
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-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933432) is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is Cc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is GBWZVNJXJYNSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-21-2-6-24(7-3-21)33-12-10-32(11-13-33)19-23-18-26(36)31-28(30-23)35-16-14-34(15-17-35)27(37)20-38-25-8-4-22(29)5-9-25/h2-9,18H,10-17,19-20H2,1H3,(H,30,31,36).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 537.06 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).