(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid

C13H21N3O2 — CID 120964503

IUPAC(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCc1nc(C)cc(N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C13H21N3O2/c1-5-11-14-9(4)7-12(16-11)15-10(13(17)18)6-8(2)3/h7-8,10H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyFXTHRWHUCKVJPQ-JTQLQIEISA-N
MW251.33 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid

(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 120964503) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID120964503
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCc1nc(C)cc(N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C13H21N3O2/c1-5-11-14-9(4)7-12(16-11)15-10(13(17)18)6-8(2)3/h7-8,10H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyFXTHRWHUCKVJPQ-JTQLQIEISA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276
(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
CID 122049271
methyl 4-methyl-2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]pentanoate
CID 80812205
(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050114
(2S)-2-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 122049534
(2S)-2-[(4,6-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71353902
(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 122049258
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050124
(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 120964503) is (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid is CCc1nc(C)cc(N[C@@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is FXTHRWHUCKVJPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-11-14-9(4)7-12(16-11)15-10(13(17)18)6-8(2)3/h7-8,10H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 120964503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).