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

C19H20N2O4 — CID 158684057

IUPACethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccc4c(c3)OCO4)CCC2)nc1
InChIInChI=1S/C19H20N2O4/c1-2-23-18(22)13-10-20-17(21-11-13)9-19(6-3-7-19)14-4-5-15-16(8-14)25-12-24-15/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3
InChIKeyQIGWUHKOTGQPLW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.05
Rot. Bonds5

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

ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate (PubChem CID 158684057) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
PubChem CID158684057
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccc4c(c3)OCO4)CCC2)nc1
InChIInChI=1S/C19H20N2O4/c1-2-23-18(22)13-10-20-17(21-11-13)9-19(6-3-7-19)14-4-5-15-16(8-14)25-12-24-15/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3
InChIKeyQIGWUHKOTGQPLW-UHFFFAOYSA-N
XLogP3.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 160810535
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
CID 158541933
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157198296
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate
CID 177393906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate (CID 158684057) is ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccc4c(c3)OCO4)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is QIGWUHKOTGQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-23-18(22)13-10-20-17(21-11-13)9-19(6-3-7-19)14-4-5-15-16(8-14)25-12-24-15/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3.
What are the key properties of ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158684057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).