(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid

C13H21N3O2 — CID 122062866

IUPAC(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ccnc(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-4-5-6-10(13(17)18)15-11-7-8-14-12(16-11)9(2)3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyTXFCKUJFJWIERU-JTQLQIEISA-N
MW251.33 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid

(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid (PubChem CID 122062866) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
PubChem CID122062866
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ccnc(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-4-5-6-10(13(17)18)15-11-7-8-14-12(16-11)9(2)3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyTXFCKUJFJWIERU-JTQLQIEISA-N
XLogP2.66
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060352
(2S)-2-[(2-methylpyrimidin-4-yl)amino]hexanoic acid
CID 122062830
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
CID 122060341
6-(1-carboxypentylamino)pyridine-2-carboxylic acid
CID 122060298
2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
2-[(5-iodo-2-pyridinyl)amino]hexanoic acid
CID 122060460
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
CID 122062726
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid
CID 122062714
2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
CID 106535962
(2S)-2-[[6-(2-hydroxyethoxy)pyrazin-2-yl]amino]hexanoic acid
CID 122062796
(2S)-2-[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122062861
2-[(3-chloropyrazin-2-yl)amino]hexanoic acid
CID 121204712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid (CID 122062866) is (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid is CCCC[C@H](Nc1ccnc(C(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is TXFCKUJFJWIERU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-6-10(13(17)18)15-11-7-8-14-12(16-11)9(2)3/h7-10H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid?
(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 122062866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).