5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

C13H17BrN6O — CID 129487383

IUPAC5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCOCc1nc([C@@H]2CCCCN2c2ncc(Br)cn2)n[nH]1
InChIInChI=1S/C13H17BrN6O/c1-21-8-11-17-12(19-18-11)10-4-2-3-5-20(10)13-15-6-9(14)7-16-13/h6-7,10H,2-5,8H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyGYYAVJUPHGVHJO-JTQLQIEISA-N
MW353.22 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 129487383) has the molecular formula C13H17BrN6O and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID129487383
Molecular FormulaC13H17BrN6O
Molecular Weight353.22 g/mol
Exact Mass352.06
IUPAC Name5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCOCc1nc([C@@H]2CCCCN2c2ncc(Br)cn2)n[nH]1
InChIInChI=1S/C13H17BrN6O/c1-21-8-11-17-12(19-18-11)10-4-2-3-5-20(10)13-15-6-9(14)7-16-13/h6-7,10H,2-5,8H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyGYYAVJUPHGVHJO-JTQLQIEISA-N
XLogP2.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
2-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpyrimidine
CID 154778622
3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 129487497
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
3-cyclohexyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 61337738
(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487363
(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487395
cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066980
3,4-dimethoxy-2-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 129487509
2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane
CID 131912704
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994865
(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 129487453

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 129487383) is 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is COCc1nc([C@@H]2CCCCN2c2ncc(Br)cn2)n[nH]1.
What is the InChIKey of 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is GYYAVJUPHGVHJO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN6O/c1-21-8-11-17-12(19-18-11)10-4-2-3-5-20(10)13-15-6-9(14)7-16-13/h6-7,10H,2-5,8H2,1H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 353.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 129487383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).