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

C10H12N4O3 — CID 107543201

IUPAC4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nccc(C#N)n1)CC(=O)O
InChIInChI=1S/C10H12N4O3/c1-17-8(4-9(15)16)6-13-10-12-3-2-7(5-11)14-10/h2-3,8H,4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZPUKITURNRWCPP-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.25
Rot. Bonds6

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

4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid (PubChem CID 107543201) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
PubChem CID107543201
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1nccc(C#N)n1)CC(=O)O
InChIInChI=1S/C10H12N4O3/c1-17-8(4-9(15)16)6-13-10-12-3-2-7(5-11)14-10/h2-3,8H,4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZPUKITURNRWCPP-UHFFFAOYSA-N
XLogP0.25
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 107542834
2-[(4-cyanopyrimidin-2-yl)amino]oxyacetic acid
CID 107543189
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
CID 107552093
2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidine-4-carbonitrile
CID 107552672
(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 167798650
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
CID 103153828
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
CID 106254224
2-[(1-methoxy-2-methylpropan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107545203
2-(3-hydroxypentylamino)pyrimidine-4-carbonitrile
CID 107545274
5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
CID 107543095

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid (CID 107543201) is 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid is COC(CNc1nccc(C#N)n1)CC(=O)O.
What is the InChIKey of 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid?
The InChIKey is ZPUKITURNRWCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-17-8(4-9(15)16)6-13-10-12-3-2-7(5-11)14-10/h2-3,8H,4,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid?
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 107543201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).