3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane

C16H19BrN6O2 — CID 172901842

IUPAC3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1nc(OC)nc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C16H19BrN6O2/c1-24-15-19-14(20-16(21-15)25-2)23-12-5-13(23)9-22(8-12)7-11-4-3-10(17)6-18-11/h3-4,6,12-13H,5,7-9H2,1-2H3
InChIKeyUNZMBFJAPDQXKR-UHFFFAOYSA-N
MW407.27 g/mol
LogP1.51
Rot. Bonds5

About 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane

3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172901842) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172901842
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1nc(OC)nc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C16H19BrN6O2/c1-24-15-19-14(20-16(21-15)25-2)23-12-5-13(23)9-22(8-12)7-11-4-3-10(17)6-18-11/h3-4,6,12-13H,5,7-9H2,1-2H3
InChIKeyUNZMBFJAPDQXKR-UHFFFAOYSA-N
XLogP1.51
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 172892125
5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 172901736
5-bromo-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 115642522
2-(bromomethyl)-4-[(5-bromo-2-pyridinyl)methyl]-6-methylmorpholine
CID 102936799
5-bromo-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 113234614
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperidin-3-ol
CID 103898383
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
1-[(5-bromo-2-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 115741486

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172901842) is 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane is COc1nc(OC)nc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)n1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is UNZMBFJAPDQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c1-24-15-19-14(20-16(21-15)25-2)23-12-5-13(23)9-22(8-12)7-11-4-3-10(17)6-18-11/h3-4,6,12-13H,5,7-9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 407.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172901842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).