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

C17H15BrClN5O2 — CID 118479698

IUPAC(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C17H15BrClN5O2/c1-10-4-14(24-17(22-10)20-9-21-24)15-8-23(2-3-26-15)16(25)11-5-12(18)7-13(19)6-11/h4-7,9,15H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyFSGAEDWCQCTQAR-HNNXBMFYSA-N
MW436.70 g/mol
LogP3.06
Rot. Bonds2

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

(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 118479698) has the molecular formula C17H15BrClN5O2 and a molecular weight of 436.70 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID118479698
Molecular FormulaC17H15BrClN5O2
Molecular Weight436.70 g/mol
Exact Mass435.01
IUPAC Name(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C17H15BrClN5O2/c1-10-4-14(24-17(22-10)20-9-21-24)15-8-23(2-3-26-15)16(25)11-5-12(18)7-13(19)6-11/h4-7,9,15H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyFSGAEDWCQCTQAR-HNNXBMFYSA-N
XLogP3.06
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane
CID 144952129
(4-chloro-2-pyridinyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 118471320
(3-methylphenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 123546202
(4-methoxyphenyl)-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 118472637
(3-methyl-4-propan-2-yloxyphenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 118479594
2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
CID 139462748
(4-cyclopropyl-2,3-difluorophenyl)-[(2R)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
CID 118479721
6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
CID 139462772
(3-bromo-5-chlorophenyl)-[2-(bromomethyl)morpholin-4-yl]methanone
CID 114018658
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940173
(1-methylpyrrol-3-yl)-[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 155441282
(3-chloro-5-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 163663518

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 118479698) is (3-bromo-5-chlorophenyl)-[(2S)-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-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(Cl)cc(Br)c3)CCO2)n2ncnc2n1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is FSGAEDWCQCTQAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrClN5O2/c1-10-4-14(24-17(22-10)20-9-21-24)15-8-23(2-3-26-15)16(25)11-5-12(18)7-13(19)6-11/h4-7,9,15H,2-3,8H2,1H3/t15-/m0/s1.
What are the key properties of (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
(3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 436.70 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 118479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).