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

C29H35ClN6O3 — CID 135933355

IUPAC4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCCN(c3nc(CN4CCN(Cc5ccc(Cl)cc5)CC4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C29H35ClN6O3/c1-39-26-9-5-23(6-10-26)28(38)35-11-2-12-36(18-17-35)29-31-25(19-27(37)32-29)21-34-15-13-33(14-16-34)20-22-3-7-24(30)8-4-22/h3-10,19H,2,11-18,20-21H2,1H3,(H,31,32,37)
InChIKeyHVDPWPXHUPVRRW-UHFFFAOYSA-N
MW551.09 g/mol
LogP3.10
Rot. Bonds7

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

4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (PubChem CID 135933355) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
PubChem CID135933355
Molecular FormulaC29H35ClN6O3
Molecular Weight551.09 g/mol
Exact Mass550.25
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCCN(c3nc(CN4CCN(Cc5ccc(Cl)cc5)CC4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C29H35ClN6O3/c1-39-26-9-5-23(6-10-26)28(38)35-11-2-12-36(18-17-35)29-31-25(19-27(37)32-29)21-34-15-13-33(14-16-34)20-22-3-7-24(30)8-4-22/h3-10,19H,2,11-18,20-21H2,1H3,(H,31,32,37)
InChIKeyHVDPWPXHUPVRRW-UHFFFAOYSA-N
XLogP3.10
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
2-[4-(4-butylbenzoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136811682
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933203
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933432
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one (CID 135933355) is 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is COc1ccc(C(=O)N2CCCN(c3nc(CN4CCN(Cc5ccc(Cl)cc5)CC4)cc(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HVDPWPXHUPVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-39-26-9-5-23(6-10-26)28(38)35-11-2-12-36(18-17-35)29-31-25(19-27(37)32-29)21-34-15-13-33(14-16-34)20-22-3-7-24(30)8-4-22/h3-10,19H,2,11-18,20-21H2,1H3,(H,31,32,37).
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one?
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one has a molecular weight of 551.09 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).