2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone

C17H17Cl2N3O — CID 157198296

IUPAC2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cnc(CC2(c3ccc(Cl)c(Cl)c3)CCC2)nc1
InChIInChI=1S/C17H17Cl2N3O/c18-13-3-2-12(6-14(13)19)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,9-10H,1,4-5,7-8,20H2
InChIKeyMLFXXZYWBKRCJZ-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.59
Rot. Bonds5

About 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone

2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 157198296) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
PubChem CID157198296
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cnc(CC2(c3ccc(Cl)c(Cl)c3)CCC2)nc1
InChIInChI=1S/C17H17Cl2N3O/c18-13-3-2-12(6-14(13)19)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,9-10H,1,4-5,7-8,20H2
InChIKeyMLFXXZYWBKRCJZ-UHFFFAOYSA-N
XLogP3.59
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
CID 159417313
2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157226916
2-amino-1-[2-[[1-(3,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
CID 157269751
2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 159014425
2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 160979887
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-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 162203534
2-amino-1-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethyl]acetamide
CID 160891675
2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158252536
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-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 159016659

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone (CID 157198296) is 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone is NCC(=O)c1cnc(CC2(c3ccc(Cl)c(Cl)c3)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is MLFXXZYWBKRCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c18-13-3-2-12(6-14(13)19)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,9-10H,1,4-5,7-8,20H2.
What are the key properties of 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 350.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157198296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).