3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid

C9H10N4O2 — CID 107542834

IUPAC3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nccc(C#N)n1
InChIInChI=1S/C9H10N4O2/c1-6(4-8(14)15)12-9-11-3-2-7(5-10)13-9/h2-3,6H,4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyOSLPOYQLJNETEL-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.62
Rot. Bonds4

About 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid

3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid (PubChem CID 107542834) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
PubChem CID107542834
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nccc(C#N)n1
InChIInChI=1S/C9H10N4O2/c1-6(4-8(14)15)12-9-11-3-2-7(5-10)13-9/h2-3,6H,4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyOSLPOYQLJNETEL-UHFFFAOYSA-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-(4-hydroxypentan-2-ylamino)pyrimidine-4-carbonitrile
CID 107545092
3-[(2-cyano-4-pyridinyl)amino]butanoic acid
CID 62926548
(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 167798650
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201
2-[(4-cyanopyrimidin-2-yl)amino]oxyacetic acid
CID 107543189
2-(pentan-3-ylamino)pyrimidine-4-carbonitrile
CID 107543275
2-[1-(furan-2-yl)propan-2-ylamino]pyrimidine-4-carbonitrile
CID 107543934
2-(but-3-en-2-ylamino)pyrimidine-4-carbonitrile
CID 107545233
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-4-carbonitrile
CID 106185915
2-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-4-carbonitrile
CID 107545115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid (CID 107542834) is 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid is CC(CC(=O)O)Nc1nccc(C#N)n1.
What is the InChIKey of 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
The InChIKey is OSLPOYQLJNETEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-6(4-8(14)15)12-9-11-3-2-7(5-10)13-9/h2-3,6H,4H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid?
3-[(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 3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 107542834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).