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

C20H21N7O3 — CID 122345636

IUPAC[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)c1C
InChIInChI=1S/C20H21N7O3/c1-14-15(2)26(13-23-14)19-11-18(21-12-22-19)24-7-9-25(10-8-24)20(28)16-3-5-17(6-4-16)27(29)30/h3-6,11-13H,7-10H2,1-2H3
InChIKeyYRQHJRHGUKKPOP-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.15
Rot. Bonds4

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

[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 122345636) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID122345636
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)c1C
InChIInChI=1S/C20H21N7O3/c1-14-15(2)26(13-23-14)19-11-18(21-12-22-19)24-7-9-25(10-8-24)20(28)16-3-5-17(6-4-16)27(29)30/h3-6,11-13H,7-10H2,1-2H3
InChIKeyYRQHJRHGUKKPOP-UHFFFAOYSA-N
XLogP2.15
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.15
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-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345408
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 122345477
(4-chlorophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923129
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 122345636) is [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)c1C.
What is the InChIKey of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is YRQHJRHGUKKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-14-15(2)26(13-23-14)19-11-18(21-12-22-19)24-7-9-25(10-8-24)20(28)16-3-5-17(6-4-16)27(29)30/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 407.43 g/mol, XLogP of 2.15, 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)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 122345636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).