(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

C17H15BrFN5O2 — CID 118471747

IUPAC(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C17H15BrFN5O2/c1-10-6-14(24-17(22-10)20-9-21-24)15-8-23(4-5-26-15)16(25)11-2-3-13(19)12(18)7-11/h2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyQEWGRQVYBNEEDR-UHFFFAOYSA-N
MW420.24 g/mol
LogP2.55
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 118471747) has the molecular formula C17H15BrFN5O2 and a molecular weight of 420.24 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID118471747
Molecular FormulaC17H15BrFN5O2
Molecular Weight420.24 g/mol
Exact Mass419.04
IUPAC Name(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C17H15BrFN5O2/c1-10-6-14(24-17(22-10)20-9-21-24)15-8-23(4-5-26-15)16(25)11-2-3-13(19)12(18)7-11/h2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyQEWGRQVYBNEEDR-UHFFFAOYSA-N
XLogP2.55
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 118471747) is (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is Cc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CCO2)n2ncnc2n1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is QEWGRQVYBNEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O2/c1-10-6-14(24-17(22-10)20-9-21-24)15-8-23(4-5-26-15)16(25)11-2-3-13(19)12(18)7-11/h2-3,6-7,9,15H,4-5,8H2,1H3.
What are the key properties of (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
(3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 420.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 118471747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).