2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone

C17H18ClN3O2 — CID 53037920

IUPAC2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN3O2/c1-12-10-15(23-11-16(22)21-8-2-3-9-21)20-17(19-12)13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyXFYBWIQFFSUJHE-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone

2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 53037920) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
PubChem CID53037920
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN3O2/c1-12-10-15(23-11-16(22)21-8-2-3-9-21)20-17(19-12)13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyXFYBWIQFFSUJHE-UHFFFAOYSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2730444
CID 2730444
CID 101910737
CID 101910737
CID 118723001
CID 118723001
CID 118723002
CID 118723002
CID 118723003
CID 118723003
CID 118723335
CID 118723335
CID 646972
CID 646972
CID 118722983
CID 118722983
CID 118722984
CID 118722984
CID 118722987
CID 118722987
CID 118722988
CID 118722988
CID 118723346
CID 118723346

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone (CID 53037920) is 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is XFYBWIQFFSUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-12-10-15(23-11-16(22)21-8-2-3-9-21)20-17(19-12)13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 331.80 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 53037920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).