1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone

C18H22ClN5O2 — CID 128973326

IUPAC1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
SMILESCN(Cc1nccc(N)n1)C1CCN(C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C18H22ClN5O2/c1-23(11-17-21-8-6-16(20)22-17)13-7-9-24(10-13)18(25)12-26-15-5-3-2-4-14(15)19/h2-6,8,13H,7,9-12H2,1H3,(H2,20,21,22)
InChIKeyFWNWWXHKQMOGIA-UHFFFAOYSA-N
MW375.86 g/mol
LogP1.82
Rot. Bonds6

About 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone (PubChem CID 128973326) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
PubChem CID128973326
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
SMILESCN(Cc1nccc(N)n1)C1CCN(C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C18H22ClN5O2/c1-23(11-17-21-8-6-16(20)22-17)13-7-9-24(10-13)18(25)12-26-15-5-3-2-4-14(15)19/h2-6,8,13H,7,9-12H2,1H3,(H2,20,21,22)
InChIKeyFWNWWXHKQMOGIA-UHFFFAOYSA-N
XLogP1.82
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 154803353
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 129478773
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 129476380
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 129478130
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 129478354
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 129478486

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone?
The IUPAC name of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone (CID 128973326) is 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone?
The canonical SMILES for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone is CN(Cc1nccc(N)n1)C1CCN(C(=O)COc2ccccc2Cl)C1.
What is the InChIKey of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone?
The InChIKey is FWNWWXHKQMOGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-23(11-17-21-8-6-16(20)22-17)13-7-9-24(10-13)18(25)12-26-15-5-3-2-4-14(15)19/h2-6,8,13H,7,9-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone?
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone has a molecular weight of 375.86 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone is sourced from PubChem (CID 128973326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).