(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid

C11H16BrN3O3 — CID 122062838

IUPAC(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ncc(Br)c(OC)n1)C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-3-4-5-8(10(16)17)14-11-13-6-7(12)9(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyVZLAZHMJRKIWNO-QMMMGPOBSA-N
MW318.17 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid

(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid (PubChem CID 122062838) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
PubChem CID122062838
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ncc(Br)c(OC)n1)C(=O)O
InChIInChI=1S/C11H16BrN3O3/c1-3-4-5-8(10(16)17)14-11-13-6-7(12)9(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyVZLAZHMJRKIWNO-QMMMGPOBSA-N
XLogP2.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
CID 106997695
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
CID 122062726
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
2-[(5-methoxycarbonylpyrimidin-2-yl)amino]pentanoic acid
CID 122060521
2-[(3-bromo-2-pyridinyl)amino]hexanoic acid
CID 122060294
(2S)-2-[(5-bromo-3-pyridinyl)amino]hexanoic acid
CID 122063013
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
5-bromo-4-methoxy-N-(1-thiophen-2-ylbutyl)pyrimidin-2-amine
CID 106997660
(2S)-2-[(2-methylpyrimidin-4-yl)amino]hexanoic acid
CID 122062830
2-[(5-iodo-2-pyridinyl)amino]hexanoic acid
CID 122060460
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122060414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid (CID 122062838) is (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid is CCCC[C@H](Nc1ncc(Br)c(OC)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid?
The InChIKey is VZLAZHMJRKIWNO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-3-4-5-8(10(16)17)14-11-13-6-7(12)9(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid?
(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid is sourced from PubChem (CID 122062838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).