6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C15H16BrFN6O — CID 139376918

IUPAC6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(OCCCF)n1
InChIInChI=1S/C15H16BrFN6O/c1-9-11(13(18)23-15(21-9)19-8-20-23)7-10-3-4-12(16)14(22-10)24-6-2-5-17/h3-4,8H,2,5-7,18H2,1H3
InChIKeyBOVMDNGITSNKSC-UHFFFAOYSA-N
MW395.24 g/mol
LogP2.50
Rot. Bonds6

About 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 139376918) has the molecular formula C15H16BrFN6O and a molecular weight of 395.24 g/mol. Its IUPAC name is 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID139376918
Molecular FormulaC15H16BrFN6O
Molecular Weight395.24 g/mol
Exact Mass394.06
IUPAC Name6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(OCCCF)n1
InChIInChI=1S/C15H16BrFN6O/c1-9-11(13(18)23-15(21-9)19-8-20-23)7-10-3-4-12(16)14(22-10)24-6-2-5-17/h3-4,8H,2,5-7,18H2,1H3
InChIKeyBOVMDNGITSNKSC-UHFFFAOYSA-N
XLogP2.50
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 139376918) is 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N)c1Cc1ccc(Br)c(OCCCF)n1.
What is the InChIKey of 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BOVMDNGITSNKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN6O/c1-9-11(13(18)23-15(21-9)19-8-20-23)7-10-3-4-12(16)14(22-10)24-6-2-5-17/h3-4,8H,2,5-7,18H2,1H3.
What are the key properties of 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 395.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-(3-fluoropropoxy)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 139376918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).