5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid

C11H8N4O3 — CID 107543095

IUPAC5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccnc(NCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C11H8N4O3/c12-5-7-3-4-13-11(15-7)14-6-8-1-2-9(18-8)10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15)
InChIKeyJBJHXLYUTRQBKM-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.25
Rot. Bonds4

About 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid

5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 107543095) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID107543095
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccnc(NCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C11H8N4O3/c12-5-7-3-4-13-11(15-7)14-6-8-1-2-9(18-8)10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15)
InChIKeyJBJHXLYUTRQBKM-UHFFFAOYSA-N
XLogP1.25
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(3-chloro-4-cyano-2-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 107056526
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 81060334
2-[(4-cyanopyrimidin-2-yl)amino]oxyacetic acid
CID 107543189
2-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-4-carbonitrile
CID 107545115
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201
(2S)-2-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 167798650
3-[(4-cyanopyrimidin-2-yl)amino]butanoic acid
CID 107542834
5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317142
2-[(3-ethylthiophen-2-yl)methylamino]pyrimidine-4-carbonitrile
CID 107544856
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid (CID 107543095) is 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid is N#Cc1ccnc(NCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is JBJHXLYUTRQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c12-5-7-3-4-13-11(15-7)14-6-8-1-2-9(18-8)10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid?
5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107543095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).