4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine

C23H28N6O2S — CID 122345564

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)ncn2)c1C
InChIInChI=1S/C23H28N6O2S/c1-17-18(2)29(16-26-17)23-14-22(24-15-25-23)27-9-11-28(12-10-27)32(30,31)21-8-7-19-5-3-4-6-20(19)13-21/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyHRNUDFMUKUHWFN-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.67
Rot. Bonds4

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 122345564) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID122345564
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)ncn2)c1C
InChIInChI=1S/C23H28N6O2S/c1-17-18(2)29(16-26-17)23-14-22(24-15-25-23)27-9-11-28(12-10-27)32(30,31)21-8-7-19-5-3-4-6-20(19)13-21/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyHRNUDFMUKUHWFN-UHFFFAOYSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921858
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
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-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345577
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-naphthalen-1-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122345580
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039
4-(4,5-dimethylimidazol-1-yl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345592
4-[4-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 122345276
1-methyl-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 25315664

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine (CID 122345564) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine is Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)ncn2)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is HRNUDFMUKUHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-17-18(2)29(16-26-17)23-14-22(24-15-25-23)27-9-11-28(12-10-27)32(30,31)21-8-7-19-5-3-4-6-20(19)13-21/h7-8,13-16H,3-6,9-12H2,1-2H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 452.58 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 122345564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).