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

C38H41F3N6O3 — CID 160983725

IUPAC2-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
SMILESCc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1.Cc1ccccc1C1(Cc2ncc(C(=O)CNC(=O)C(F)(F)F)cn2)CCC1
InChIInChI=1S/C20H20F3N3O2.C18H21N3O/c1-13-5-2-3-6-15(13)19(7-4-8-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;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/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,28);2-3,5-6,11-12H,4,7-10,19H2,1H3
InChIKeySZVPRXOBAJLWOO-UHFFFAOYSA-N
MW686.78 g/mol
LogP5.90
Rot. Bonds11

About 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

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 (PubChem CID 160983725) has the molecular formula C38H41F3N6O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160983725
Molecular FormulaC38H41F3N6O3
Molecular Weight686.78 g/mol
Exact Mass686.32
IUPAC Name2-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
SMILESCc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1.Cc1ccccc1C1(Cc2ncc(C(=O)CNC(=O)C(F)(F)F)cn2)CCC1
InChIInChI=1S/C20H20F3N3O2.C18H21N3O/c1-13-5-2-3-6-15(13)19(7-4-8-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;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/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,28);2-3,5-6,11-12H,4,7-10,19H2,1H3
InChIKeySZVPRXOBAJLWOO-UHFFFAOYSA-N
XLogP5.90
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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;2,2,2-trifluoro-N-[2-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1(Cc2ncc(C(=O)CN)cn2)CCC1.Cc1ccccc1C1(Cc2ncc(C(=O)CNC(=O)C(F)(F)F)cn2)CCC1.
What is the InChIKey of 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?
The InChIKey is SZVPRXOBAJLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.C18H21N3O/c1-13-5-2-3-6-15(13)19(7-4-8-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;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/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,28);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;2,2,2-trifluoro-N-[2-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
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 has a molecular weight of 686.78 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 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;2,2,2-trifluoro-N-[2-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 160983725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).