ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate

C18H19N3O4 — CID 129033000

IUPACethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc4c(c3)OCO4)CCC2)nc1
InChIInChI=1S/C18H19N3O4/c1-2-23-16(22)12-9-19-17(20-10-12)21-18(6-3-7-18)13-4-5-14-15(8-13)25-11-24-14/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,19,20,21)
InChIKeyOZTCGTGXKDARMR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate (PubChem CID 129033000) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
PubChem CID129033000
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc4c(c3)OCO4)CCC2)nc1
InChIInChI=1S/C18H19N3O4/c1-2-23-16(22)12-9-19-17(20-10-12)21-18(6-3-7-18)13-4-5-14-15(8-13)25-11-24-14/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,19,20,21)
InChIKeyOZTCGTGXKDARMR-UHFFFAOYSA-N
XLogP2.87
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
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
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
N-[1-(1,3-benzodioxol-5-yl)cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16674785
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate (CID 129033000) is ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccc4c(c3)OCO4)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The InChIKey is OZTCGTGXKDARMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-23-16(22)12-9-19-17(20-10-12)21-18(6-3-7-18)13-4-5-14-15(8-13)25-11-24-14/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 129033000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).