(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid

C12H14BrN5O3 — CID 120615656

IUPAC(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc2ncc(Br)cn2n1)C(=O)O
InChIInChI=1S/C12H14BrN5O3/c1-2-3-4-8(11(20)21)15-10(19)9-16-12-14-5-7(13)6-18(12)17-9/h5-6,8H,2-4H2,1H3,(H,15,19)(H,20,21)/t8-/m0/s1
InChIKeyMCFJAVLTJFBHHD-QMMMGPOBSA-N
MW356.18 g/mol
LogP1.26
Rot. Bonds6

About (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid

(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid (PubChem CID 120615656) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid
PubChem CID120615656
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc2ncc(Br)cn2n1)C(=O)O
InChIInChI=1S/C12H14BrN5O3/c1-2-3-4-8(11(20)21)15-10(19)9-16-12-14-5-7(13)6-18(12)17-9/h5-6,8H,2-4H2,1H3,(H,15,19)(H,20,21)/t8-/m0/s1
InChIKeyMCFJAVLTJFBHHD-QMMMGPOBSA-N
XLogP1.26
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
CID 120614235
(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]pentanoic acid
CID 43630919
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
2-[(3,4,5-trichloropyridine-2-carbonyl)amino]hexanoic acid
CID 43387014
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid (CID 120615656) is (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1nc2ncc(Br)cn2n1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid?
The InChIKey is MCFJAVLTJFBHHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-2-3-4-8(11(20)21)15-10(19)9-16-12-14-5-7(13)6-18(12)17-9/h5-6,8H,2-4H2,1H3,(H,15,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid has a molecular weight of 356.18 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120615656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).