5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine

C12H14BrN5O3S — CID 122259198

IUPAC5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine
SMILESO=S(=O)(c1cnc[nH]1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C12H14BrN5O3S/c13-9-4-15-12(16-5-9)21-10-2-1-3-18(7-10)22(19,20)11-6-14-8-17-11/h4-6,8,10H,1-3,7H2,(H,14,17)
InChIKeyNKMQKMCFUQRYNY-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.19
Rot. Bonds4

About 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine

5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine (PubChem CID 122259198) has the molecular formula C12H14BrN5O3S and a molecular weight of 388.25 g/mol. Its IUPAC name is 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine
PubChem CID122259198
Molecular FormulaC12H14BrN5O3S
Molecular Weight388.25 g/mol
Exact Mass387.00
IUPAC Name5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine
SMILESO=S(=O)(c1cnc[nH]1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C12H14BrN5O3S/c13-9-4-15-12(16-5-9)21-10-2-1-3-18(7-10)22(19,20)11-6-14-8-17-11/h4-6,8,10H,1-3,7H2,(H,14,17)
InChIKeyNKMQKMCFUQRYNY-UHFFFAOYSA-N
XLogP1.19
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80676122
4-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 122259149
5-bromo-2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259163
3-(bromomethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80675450
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198042
5-chloro-2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122267332
1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106670954
(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 129369823
5-fluoro-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100778
3-ethyl-1-(1H-imidazol-5-ylsulfonyl)piperidin-4-amine
CID 81457675
4-(3-pyrimidin-2-yloxypiperidin-1-yl)sulfonyl-1,2-oxazole
CID 122257661
5-fluoro-2-(1-thiophen-2-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122258626

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The IUPAC name of 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine (CID 122259198) is 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine is O=S(=O)(c1cnc[nH]1)N1CCCC(Oc2ncc(Br)cn2)C1.
What is the InChIKey of 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The InChIKey is NKMQKMCFUQRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3S/c13-9-4-15-12(16-5-9)21-10-2-1-3-18(7-10)22(19,20)11-6-14-8-17-11/h4-6,8,10H,1-3,7H2,(H,14,17).
What are the key properties of 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine has a molecular weight of 388.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122259198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).