(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid

C9H10N4O2 — CID 167798650

IUPAC(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
SMILESCC[C@H](Nc1nccc(C#N)n1)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-2-7(8(14)15)13-9-11-4-3-6(5-10)12-9/h3-4,7H,2H2,1H3,(H,14,15)(H,11,12,13)/t7-/m0/s1
InChIKeyGHLCYNHUMYSIPW-ZETCQYMHSA-N
MW206.20 g/mol
LogP0.62
Rot. Bonds4

About (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid

(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid (PubChem CID 167798650) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
PubChem CID167798650
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
SMILESCC[C@H](Nc1nccc(C#N)n1)C(=O)O
InChIInChI=1S/C9H10N4O2/c1-2-7(8(14)15)13-9-11-4-3-6(5-10)12-9/h3-4,7H,2H2,1H3,(H,14,15)(H,11,12,13)/t7-/m0/s1
InChIKeyGHLCYNHUMYSIPW-ZETCQYMHSA-N
XLogP0.62
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pentan-3-ylamino)pyrimidine-4-carbonitrile
CID 107543275
3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 107542834
2-[(4-cyano-2-pyridinyl)amino]butanoic acid
CID 43470148
2-(4-hydroxypentan-2-ylamino)pyrimidine-4-carbonitrile
CID 107545092
2-[(4-cyanopyrimidin-2-yl)amino]oxyacetic acid
CID 107543189
2-[1-(1,3-thiazol-2-yl)propylamino]pyrimidine-4-carbonitrile
CID 107544637
2-(3-hydroxypentylamino)pyrimidine-4-carbonitrile
CID 107545274
2-(but-3-en-2-ylamino)pyrimidine-4-carbonitrile
CID 107545233
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201
2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid (CID 167798650) is (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid is CC[C@H](Nc1nccc(C#N)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The InChIKey is GHLCYNHUMYSIPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-7(8(14)15)13-9-11-4-3-6(5-10)12-9/h3-4,7H,2H2,1H3,(H,14,15)(H,11,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 167798650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).