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

C37H43N5O3 — CID 160810535

IUPAC2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3C)CCC2)nc1.Cc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1
InChIInChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(9-6-10-19)16-8-5-4-7-14(16)2;1-13-5-2-3-6-15(13)18(7-4-8-18)9-17-20-11-14(12-21-17)16(22)10-19/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3;2-3,5-6,11-12H,4,7-10,19H2,1H3
InChIKeySEGKVOZDQACBBO-UHFFFAOYSA-N
MW605.78 g/mol
LogP6.22
Rot. Bonds10

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

2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate (PubChem CID 160810535) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
PubChem CID160810535
Molecular FormulaC37H43N5O3
Molecular Weight605.78 g/mol
Exact Mass605.34
IUPAC Name2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3C)CCC2)nc1.Cc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1
InChIInChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(9-6-10-19)16-8-5-4-7-14(16)2;1-13-5-2-3-6-15(13)18(7-4-8-18)9-17-20-11-14(12-21-17)16(22)10-19/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3;2-3,5-6,11-12H,4,7-10,19H2,1H3
InChIKeySEGKVOZDQACBBO-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of 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) is 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3C)CCC2)nc1.Cc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1.
What is the InChIKey of 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is SEGKVOZDQACBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C18H21N3O/c1-3-23-18(22)15-12-20-17(21-13-15)11-19(9-6-10-19)16-8-5-4-7-14(16)2;1-13-5-2-3-6-15(13)18(7-4-8-18)9-17-20-11-14(12-21-17)16(22)10-19/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3;2-3,5-6,11-12H,4,7-10,19H2,1H3.
What are the key properties of 2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-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-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 160810535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).