1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone

C16H16ClN3O — CID 166212254

IUPAC1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
SMILESO=C(Cc1cncnc1)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c17-14-4-1-3-13(8-14)15-5-2-6-20(15)16(21)7-12-9-18-11-19-10-12/h1,3-4,8-11,15H,2,5-7H2
InChIKeyIJEZNPPTGRTRPD-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.04
Rot. Bonds3

About 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone

1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone (PubChem CID 166212254) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
PubChem CID166212254
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
SMILESO=C(Cc1cncnc1)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O/c17-14-4-1-3-13(8-14)15-5-2-6-20(15)16(21)7-12-9-18-11-19-10-12/h1,3-4,8-11,15H,2,5-7H2
InChIKeyIJEZNPPTGRTRPD-UHFFFAOYSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 166240610
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 87007135
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 94080637
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
(6-bromo-3-pyridinyl)-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 66463523
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone (CID 166212254) is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone.
What is the SMILES notation for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The canonical SMILES for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone is O=C(Cc1cncnc1)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The InChIKey is IJEZNPPTGRTRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-4-1-3-13(8-14)15-5-2-6-20(15)16(21)7-12-9-18-11-19-10-12/h1,3-4,8-11,15H,2,5-7H2.
What are the key properties of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone has a molecular weight of 301.78 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone is sourced from PubChem (CID 166212254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).