1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone

C11H14ClN3O — CID 167995722

IUPAC1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(Cl)ncn2)C1
InChIInChI=1S/C11H14ClN3O/c1-8(16)15-3-2-9(6-15)4-10-5-11(12)14-7-13-10/h5,7,9H,2-4,6H2,1H3
InChIKeyGWGHREQFZRSXQR-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.54
Rot. Bonds2

About 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone

1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 167995722) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID167995722
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(Cl)ncn2)C1
InChIInChI=1S/C11H14ClN3O/c1-8(16)15-3-2-9(6-15)4-10-5-11(12)14-7-13-10/h5,7,9H,2-4,6H2,1H3
InChIKeyGWGHREQFZRSXQR-UHFFFAOYSA-N
XLogP1.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 118546878
4-chloro-6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine
CID 175661191
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 125009942
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
1-[3-[[6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110100464
(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane
CID 95804540
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
1-[(3S)-3-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95804488
1-[4-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95821893
1-[3-[[6-(dimethylamino)pyridazin-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110269226

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone (CID 167995722) is 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cc(Cl)ncn2)C1.
What is the InChIKey of 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GWGHREQFZRSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-8(16)15-3-2-9(6-15)4-10-5-11(12)14-7-13-10/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone?
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 239.71 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167995722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).