7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H20BrN5 — CID 118479679

IUPAC7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc([C@@H]2CCCN(Cc3ccc(Br)cc3)C2)n2ncnc2n1
InChIInChI=1S/C18H20BrN5/c1-13-9-17(24-18(22-13)20-12-21-24)15-3-2-8-23(11-15)10-14-4-6-16(19)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3/t15-/m1/s1
InChIKeyRUVOMKXHACDLJE-OAHLLOKOSA-N
MW386.30 g/mol
LogP3.57
Rot. Bonds3

About 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118479679) has the molecular formula C18H20BrN5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118479679
Molecular FormulaC18H20BrN5
Molecular Weight386.30 g/mol
Exact Mass385.09
IUPAC Name7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc([C@@H]2CCCN(Cc3ccc(Br)cc3)C2)n2ncnc2n1
InChIInChI=1S/C18H20BrN5/c1-13-9-17(24-18(22-13)20-12-21-24)15-3-2-8-23(11-15)10-14-4-6-16(19)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3/t15-/m1/s1
InChIKeyRUVOMKXHACDLJE-OAHLLOKOSA-N
XLogP3.57
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471194
5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471149
7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 160958612
7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471112
7-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471737
7-[1-[[4-(2-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471363
7-[1-[(4-ethyl-2-methylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162112785
7-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472513
7-[1-[[3-(4-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471119
7-[1-[(1-ethylindol-6-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471481
7-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472341
7-[1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 159913084

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118479679) is 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc([C@@H]2CCCN(Cc3ccc(Br)cc3)C2)n2ncnc2n1.
What is the InChIKey of 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RUVOMKXHACDLJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrN5/c1-13-9-17(24-18(22-13)20-12-21-24)15-3-2-8-23(11-15)10-14-4-6-16(19)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3/t15-/m1/s1.
What are the key properties of 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 386.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118479679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).