(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid

C13H19N3O2 — CID 122050186

IUPAC(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccnc(C2CC2)n1)C(=O)O
InChIInChI=1S/C13H19N3O2/c1-8(2)7-10(13(17)18)15-11-5-6-14-12(16-11)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyFOFYYVWFBRVMLZ-JTQLQIEISA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds6

About (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid

(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 122050186) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID122050186
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccnc(C2CC2)n1)C(=O)O
InChIInChI=1S/C13H19N3O2/c1-8(2)7-10(13(17)18)15-11-5-6-14-12(16-11)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyFOFYYVWFBRVMLZ-JTQLQIEISA-N
XLogP2.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050124
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
CID 122062510
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053
2-[(2-cyclopropylpyrimidin-4-yl)amino]acetic acid
CID 83830305
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
methyl 2-[(2-hydrazinylpyrimidin-4-yl)amino]-4-methylpentanoate
CID 80904150
N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-cyclopropylpyrimidin-4-amine
CID 133311560
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060352
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 122050186) is (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1ccnc(C2CC2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is FOFYYVWFBRVMLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)7-10(13(17)18)15-11-5-6-14-12(16-11)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).