methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate

C13H18N2O2S — CID 114116541

IUPACmethyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NCC2(SC)CCC2)c1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)10-4-7-14-11(8-10)15-9-13(18-2)5-3-6-13/h4,7-8H,3,5-6,9H2,1-2H3,(H,14,15)
InChIKeySLEQUKOJEJZSQD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate

methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate (PubChem CID 114116541) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate
PubChem CID114116541
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NCC2(SC)CCC2)c1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)10-4-7-14-11(8-10)15-9-13(18-2)5-3-6-13/h4,7-8H,3,5-6,9H2,1-2H3,(H,14,15)
InChIKeySLEQUKOJEJZSQD-UHFFFAOYSA-N
XLogP2.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-N-[(1-methylsulfanylcyclopropyl)methyl]pyridine-4-carboxamide
CID 107329704
2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 83834716
methyl 2-[(2,2-dimethylcyclopropyl)methylamino]pyridine-4-carboxylate
CID 114108227
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
N-[(1-methylsulfanylcyclobutyl)methyl]pyridazin-3-amine
CID 107268844
N-[(1-methylsulfanylcyclobutyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 107268832
methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate
CID 114075125
6-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazin-2-amine
CID 107268817
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate (CID 114116541) is methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate is COC(=O)c1ccnc(NCC2(SC)CCC2)c1.
What is the InChIKey of methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate?
The InChIKey is SLEQUKOJEJZSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12(16)10-4-7-14-11(8-10)15-9-13(18-2)5-3-6-13/h4,7-8H,3,5-6,9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate?
methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 114116541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).