ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate

C15H23N3O3S — CID 166372879

IUPACethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(NS(=O)C(C)(C)C)CCC2)nc1
InChIInChI=1S/C15H23N3O3S/c1-5-21-12(19)11-9-16-13(17-10-11)15(7-6-8-15)18-22(20)14(2,3)4/h9-10,18H,5-8H2,1-4H3
InChIKeyJPARVUPQTDCGOA-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate

ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate (PubChem CID 166372879) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate
PubChem CID166372879
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nameethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2(NS(=O)C(C)(C)C)CCC2)nc1
InChIInChI=1S/C15H23N3O3S/c1-5-21-12(19)11-9-16-13(17-10-11)15(7-6-8-15)18-22(20)14(2,3)4/h9-10,18H,5-8H2,1-4H3
InChIKeyJPARVUPQTDCGOA-UHFFFAOYSA-N
XLogP2.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
1-[[(5-ethoxycarbonyl-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450434
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
CID 178137636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate (CID 166372879) is ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2(NS(=O)C(C)(C)C)CCC2)nc1.
What is the InChIKey of ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate?
The InChIKey is JPARVUPQTDCGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-5-21-12(19)11-9-16-13(17-10-11)15(7-6-8-15)18-22(20)14(2,3)4/h9-10,18H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate?
ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 166372879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).