[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

C25H26N6O5 — CID 5101787

IUPAC[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H26N6O5/c1-3-23-22(13-18-7-5-4-6-8-18)24(27-17(2)26-23)28-9-11-29(12-10-28)25(32)19-14-20(30(33)34)16-21(15-19)31(35)36/h4-8,14-16H,3,9-13H2,1-2H3
InChIKeyMHAZJAMVQUSOKX-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.72
Rot. Bonds7

About [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 5101787) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
PubChem CID5101787
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H26N6O5/c1-3-23-22(13-18-7-5-4-6-8-18)24(27-17(2)26-23)28-9-11-29(12-10-28)25(32)19-14-20(30(33)34)16-21(15-19)31(35)36/h4-8,14-16H,3,9-13H2,1-2H3
InChIKeyMHAZJAMVQUSOKX-UHFFFAOYSA-N
XLogP3.72
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1027514
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 1027182
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (CID 5101787) is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is CCc1nc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is MHAZJAMVQUSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-3-23-22(13-18-7-5-4-6-8-18)24(27-17(2)26-23)28-9-11-29(12-10-28)25(32)19-14-20(30(33)34)16-21(15-19)31(35)36/h4-8,14-16H,3,9-13H2,1-2H3.
What are the key properties of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 490.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 5101787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).