2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

C27H31N7O4 — CID 135933306

IUPAC2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H31N7O4/c35-25-19-22(20-30-12-14-31(15-13-30)23-7-2-1-3-8-23)28-27(29-25)33-11-5-10-32(16-17-33)26(36)21-6-4-9-24(18-21)34(37)38/h1-4,6-9,18-19H,5,10-17,20H2,(H,28,29,35)
InChIKeyAFFMNBLXVOTLGG-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 135933306) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID135933306
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C27H31N7O4/c35-25-19-22(20-30-12-14-31(15-13-30)23-7-2-1-3-8-23)28-27(29-25)33-11-5-10-32(16-17-33)26(36)21-6-4-9-24(18-21)34(37)38/h1-4,6-9,18-19H,5,10-17,20H2,(H,28,29,35)
InChIKeyAFFMNBLXVOTLGG-UHFFFAOYSA-N
XLogP2.35
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
2-[4-(3-bromobenzoyl)piperazin-1-yl]-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136804375
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-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
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-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-[4-(4-ethylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933372
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 1027182
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (CID 135933306) is 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is AFFMNBLXVOTLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c35-25-19-22(20-30-12-14-31(15-13-30)23-7-2-1-3-8-23)28-27(29-25)33-11-5-10-32(16-17-33)26(36)21-6-4-9-24(18-21)34(37)38/h1-4,6-9,18-19H,5,10-17,20H2,(H,28,29,35).
What are the key properties of 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 517.59 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135933306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).