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

C30H38N6O3 — CID 135933349

IUPAC2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(COc1ccccc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C30H38N6O3/c37-28-22-26(23-34-18-16-33(17-19-34)15-12-25-8-3-1-4-9-25)31-30(32-28)36-14-7-13-35(20-21-36)29(38)24-39-27-10-5-2-6-11-27/h1-6,8-11,22H,7,12-21,23-24H2,(H,31,32,37)
InChIKeyVYALIDKYEXPBLX-UHFFFAOYSA-N
MW530.67 g/mol
LogP2.25
Rot. Bonds9

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

2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 135933349) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID135933349
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(COc1ccccc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C30H38N6O3/c37-28-22-26(23-34-18-16-33(17-19-34)15-12-25-8-3-1-4-9-25)31-30(32-28)36-14-7-13-35(20-21-36)29(38)24-39-27-10-5-2-6-11-27/h1-6,8-11,22H,7,12-21,23-24H2,(H,31,32,37)
InChIKeyVYALIDKYEXPBLX-UHFFFAOYSA-N
XLogP2.25
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933334
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
2-phenoxy-1-[4-[2-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]ethanone
CID 91838919
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-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 135933306
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one (CID 135933349) is 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is O=C(COc1ccccc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is VYALIDKYEXPBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c37-28-22-26(23-34-18-16-33(17-19-34)15-12-25-8-3-1-4-9-25)31-30(32-28)36-14-7-13-35(20-21-36)29(38)24-39-27-10-5-2-6-11-27/h1-6,8-11,22H,7,12-21,23-24H2,(H,31,32,37).
What are the key properties of 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 530.67 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).