2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone

C18H21N3O2 — CID 159014425

IUPAC2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
SMILESCOc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1
InChIInChI=1S/C18H21N3O2/c1-23-15-5-2-4-14(8-15)18(6-3-7-18)9-17-20-11-13(12-21-17)16(22)10-19/h2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3
InChIKeyXRSHCIMCWJGEQG-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.29
Rot. Bonds6

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

2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 159014425) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
PubChem CID159014425
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
SMILESCOc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1
InChIInChI=1S/C18H21N3O2/c1-23-15-5-2-4-14(8-15)18(6-3-7-18)9-17-20-11-13(12-21-17)16(22)10-19/h2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3
InChIKeyXRSHCIMCWJGEQG-UHFFFAOYSA-N
XLogP2.29
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157226916
2-amino-1-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 159220890
2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157198296
2-amino-1-[2-[[1-(3,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
CID 157269751
2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
CID 159417313
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
2-[[1-(3-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 129032992
1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone
CID 159930346
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-(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-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-amino-1-[2-[[1-[3-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-[2-[[1-[3-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160943041

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone (CID 159014425) is 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone is COc1cccc(C2(Cc3ncc(C(=O)CN)cn3)CCC2)c1.
What is the InChIKey of 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is XRSHCIMCWJGEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-15-5-2-4-14(8-15)18(6-3-7-18)9-17-20-11-13(12-21-17)16(22)10-19/h2,4-5,8,11-12H,3,6-7,9-10,19H2,1H3.
What are the key properties of 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone?
2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(3-methoxyphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159014425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).