8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine

C12H16BrN5 — CID 158528430

IUPAC8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESC[C@@H]1CCCN(c2ncc(Br)c3nncn23)CC1
InChIInChI=1S/C12H16BrN5/c1-9-3-2-5-17(6-4-9)12-14-7-10(13)11-16-15-8-18(11)12/h7-9H,2-6H2,1H3/t9-/m1/s1
InChIKeyVPGJWVAXHLJXFB-SECBINFHSA-N
MW310.20 g/mol
LogP2.51
Rot. Bonds1

About 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine

8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 158528430) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID158528430
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESC[C@@H]1CCCN(c2ncc(Br)c3nncn23)CC1
InChIInChI=1S/C12H16BrN5/c1-9-3-2-5-17(6-4-9)12-14-7-10(13)11-16-15-8-18(11)12/h7-9H,2-6H2,1H3/t9-/m1/s1
InChIKeyVPGJWVAXHLJXFB-SECBINFHSA-N
XLogP2.51
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-5-(3-methylpyrrolidin-1-yl)imidazo[1,2-c]pyrimidine
CID 157322823
5-bromo-4-(4-methylazepan-1-yl)pyridin-3-amine
CID 103518144
1-(5-bromo-2-pyridinyl)-4-methylazepane
CID 55249997
5-bromo-4-chloro-2-(3-methylpiperidin-1-yl)pyrimidine
CID 130053500
6-bromo-4-(4-methylazepan-1-yl)quinolin-3-amine
CID 63624085
(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
CID 156624885
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane
CID 107083576
(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one
CID 171782772
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
2-[2-(4-methylazepan-1-yl)pyrimidin-5-yl]ethanamine
CID 113388500
N-(2-bromophenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960779
N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 139427881

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 158528430) is 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine is C[C@@H]1CCCN(c2ncc(Br)c3nncn23)CC1.
What is the InChIKey of 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is VPGJWVAXHLJXFB-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-9-3-2-5-17(6-4-9)12-14-7-10(13)11-16-15-8-18(11)12/h7-9H,2-6H2,1H3/t9-/m1/s1.
What are the key properties of 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine?
8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 310.20 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[(4R)-4-methylazepan-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 158528430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).