5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid

C14H13N3O3 — CID 81060334

IUPAC5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(NCc2ccc(C(=O)O)o2)c(C#N)c(C)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-12(11(6-15)9(2)17-8)16-7-10-3-4-13(20-10)14(18)19/h3-5H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCQPVZXYXHKWNQF-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.47
Rot. Bonds4

About 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 81060334) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid
PubChem CID81060334
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(NCc2ccc(C(=O)O)o2)c(C#N)c(C)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-12(11(6-15)9(2)17-8)16-7-10-3-4-13(20-10)14(18)19/h3-5H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCQPVZXYXHKWNQF-UHFFFAOYSA-N
XLogP2.47
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]benzamide
CID 133396427
2,6-dimethyl-4-[(3-methylphenyl)methylamino]pyridine-3-carbonitrile
CID 81060441
4-[(2-hydroxy-2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81042969
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108640
2,6-dimethyl-4-[(4-piperidin-1-ylsulfonylphenyl)methylamino]pyridine-3-carbonitrile
CID 133396475
5-[[(4-cyanopyrimidin-2-yl)amino]methyl]furan-2-carboxylic acid
CID 107543095
methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
CID 81061329
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]-4-methylbenzamide
CID 133396949
2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 133396583
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133396952
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid (CID 81060334) is 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid is Cc1cc(NCc2ccc(C(=O)O)o2)c(C#N)c(C)n1.
What is the InChIKey of 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is CQPVZXYXHKWNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-5-12(11(6-15)9(2)17-8)16-7-10-3-4-13(20-10)14(18)19/h3-5H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 81060334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).