[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

C21H23N7O3 — CID 122345301

IUPAC[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C21H23N7O3/c1-14-15(2)27(13-22-14)20-12-19(23-16(3)24-20)25-8-10-26(11-9-25)21(29)17-6-4-5-7-18(17)28(30)31/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQWNPTNMNVCXWIQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.46
Rot. Bonds4

About [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 122345301) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID122345301
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C21H23N7O3/c1-14-15(2)27(13-22-14)20-12-19(23-16(3)24-20)25-8-10-26(11-9-25)21(29)17-6-4-5-7-18(17)28(30)31/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQWNPTNMNVCXWIQ-UHFFFAOYSA-N
XLogP2.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.46
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

[2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345142
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
(4-chlorophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923129
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 70703318
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122344995
2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 122345168
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
N-[2-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 70704053
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 122345134
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
cyclohexyl-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56920979

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 122345301) is [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is Cc1nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is QWNPTNMNVCXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-14-15(2)27(13-22-14)20-12-19(23-16(3)24-20)25-8-10-26(11-9-25)21(29)17-6-4-5-7-18(17)28(30)31/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 421.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 122345301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).