2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate

C37H43N5O3 — CID 157226915

IUPAC2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C)c3)CCC2)nc1.Cc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1
InChIInChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(8-5-9-19)16-7-4-6-14(2)10-16;1-13-4-2-5-15(8-13)18(6-3-7-18)9-17-20-11-14(12-21-17)16(22)10-19/h4,6-7,10,12-13H,3,5,8-9,11H2,1-2H3;2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3
InChIKeyATQLUNKITOTKJQ-UHFFFAOYSA-N
MW605.78 g/mol
LogP6.22
Rot. Bonds10

About 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate

2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate (PubChem CID 157226915) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
PubChem CID157226915
Molecular FormulaC37H43N5O3
Molecular Weight605.78 g/mol
Exact Mass605.34
IUPAC Name2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C)c3)CCC2)nc1.Cc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1
InChIInChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(8-5-9-19)16-7-4-6-14(2)10-16;1-13-4-2-5-15(8-13)18(6-3-7-18)9-17-20-11-14(12-21-17)16(22)10-19/h4,6-7,10,12-13H,3,5,8-9,11H2,1-2H3;2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3
InChIKeyATQLUNKITOTKJQ-UHFFFAOYSA-N
XLogP6.22
TPSA120.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-phenyl-4-((phenylmethyl)amino)-5-pyrimidinecarboxylate
CID 673361
Ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride
CID 157245244
Ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 157326936
2-amino-1-[2-[[1-(2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 157785894
2-Amino-1-[2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 157995052
2-Amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate
CID 158036107
2-Amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 159092040
2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 159904219
2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160462185
2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160523612
2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160601199
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160983725

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate (CID 157226915) is 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3cccc(C)c3)CCC2)nc1.Cc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1.
What is the InChIKey of 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is ATQLUNKITOTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(8-5-9-19)16-7-4-6-14(2)10-16;1-13-4-2-5-15(8-13)18(6-3-7-18)9-17-20-11-14(12-21-17)16(22)10-19/h4,6-7,10,12-13H,3,5,8-9,11H2,1-2H3;2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3.
What are the key properties of 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157226915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).