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

C19H22BrN5O — CID 118470830

IUPAC7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C)nc4ncnn34)C2)cc1Br
InChIInChI=1S/C19H22BrN5O/c1-13-8-17(25-19(23-13)21-12-22-25)15-4-3-7-24(11-15)10-14-5-6-18(26-2)16(20)9-14/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3
InChIKeyBVQRAJOJVFKGQE-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.58
Rot. Bonds4

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

7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118470830) has the molecular formula C19H22BrN5O and a molecular weight of 416.32 g/mol. Its IUPAC name is 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118470830
Molecular FormulaC19H22BrN5O
Molecular Weight416.32 g/mol
Exact Mass415.10
IUPAC Name7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C)nc4ncnn34)C2)cc1Br
InChIInChI=1S/C19H22BrN5O/c1-13-8-17(25-19(23-13)21-12-22-25)15-4-3-7-24(11-15)10-14-5-6-18(26-2)16(20)9-14/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3
InChIKeyBVQRAJOJVFKGQE-UHFFFAOYSA-N
XLogP3.58
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118470830) is 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(CN2CCCC(c3cc(C)nc4ncnn34)C2)cc1Br.
What is the InChIKey of 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BVQRAJOJVFKGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O/c1-13-8-17(25-19(23-13)21-12-22-25)15-4-3-7-24(11-15)10-14-5-6-18(26-2)16(20)9-14/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3.
What are the key properties of 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 416.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).