[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

C25H27N5O3 — CID 1027182

IUPAC[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C25H27N5O3/c1-18-23(16-20-8-4-3-5-9-20)24(27-19(2)26-18)28-12-7-13-29(15-14-28)25(31)21-10-6-11-22(17-21)30(32)33/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyFQADFSRAMINSSZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.94
Rot. Bonds5

About [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1027182) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
PubChem CID1027182
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C25H27N5O3/c1-18-23(16-20-8-4-3-5-9-20)24(27-19(2)26-18)28-12-7-13-29(15-14-28)25(31)21-10-6-11-22(17-21)30(32)33/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyFQADFSRAMINSSZ-UHFFFAOYSA-N
XLogP3.94
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 5101787
(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3704563
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
CID 7493438
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (CID 1027182) is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is Cc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is FQADFSRAMINSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-23(16-20-8-4-3-5-9-20)24(27-19(2)26-18)28-12-7-13-29(15-14-28)25(31)21-10-6-11-22(17-21)30(32)33/h3-6,8-11,17H,7,12-16H2,1-2H3.
What are the key properties of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 445.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1027182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).