1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid

C14H17N3O2 — CID 113311074

IUPAC1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(C#N)c(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)17-12(11(9)7-15)16-8-14(13(18)19)4-3-5-14/h6H,3-5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLHUMMCCBKCAUJZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311074) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID113311074
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(C#N)c(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)17-12(11(9)7-15)16-8-14(13(18)19)4-3-5-14/h6H,3-5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLHUMMCCBKCAUJZ-UHFFFAOYSA-N
XLogP2.24
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-aminocyclobutyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 103354121
1-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107543146
1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 166243260
1-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309667
2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 106102343
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209752
N-tert-butyl-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]acetamide
CID 78911718
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108432
2-(cyclopentylmethylamino)-4,6-dimethylpyridine-3-carbonitrile
CID 43428254
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 64670074
3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]pentanoic acid
CID 81065386
2-[(3-methoxyoxolan-3-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 104705673

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 113311074) is 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid is Cc1cc(C)c(C#N)c(NCC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LHUMMCCBKCAUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-6-10(2)17-12(11(9)7-15)16-8-14(13(18)19)4-3-5-14/h6H,3-5,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).