4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C19H21N7O4S — CID 122345643

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)ncn2)c1C
InChIInChI=1S/C19H21N7O4S/c1-14-15(2)25(13-22-14)19-11-18(20-12-21-19)23-6-8-24(9-7-23)31(29,30)17-5-3-4-16(10-17)26(27)28/h3-5,10-13H,6-9H2,1-2H3
InChIKeyICSYNOCQLWTRHP-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.70
Rot. Bonds5

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122345643) has the molecular formula C19H21N7O4S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122345643
Molecular FormulaC19H21N7O4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)ncn2)c1C
InChIInChI=1S/C19H21N7O4S/c1-14-15(2)25(13-22-14)19-11-18(20-12-21-19)23-6-8-24(9-7-23)31(29,30)17-5-3-4-16(10-17)26(27)28/h3-5,10-13H,6-9H2,1-2H3
InChIKeyICSYNOCQLWTRHP-UHFFFAOYSA-N
XLogP1.70
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4,5-dimethylimidazol-1-yl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921858
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)pyrimidine
CID 122345617
4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345368
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122345564
4-(4,5-dimethylimidazol-1-yl)-6-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122345580
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345577
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 122345643) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)ncn2)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is ICSYNOCQLWTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S/c1-14-15(2)25(13-22-14)19-11-18(20-12-21-19)23-6-8-24(9-7-23)31(29,30)17-5-3-4-16(10-17)26(27)28/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 443.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).