2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C22H21ClN4O3 — CID 136881783

IUPAC2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c(C2CCN(C(=O)Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C22H21ClN4O3/c1-30-22-17(6-3-8-24-22)18-12-19(28)26-21(25-18)15-7-9-27(13-15)20(29)11-14-4-2-5-16(23)10-14/h2-6,8,10,12,15H,7,9,11,13H2,1H3,(H,25,26,28)
InChIKeyJFLRELXQOZUYJX-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136881783) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136881783
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c(C2CCN(C(=O)Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C22H21ClN4O3/c1-30-22-17(6-3-8-24-22)18-12-19(28)26-21(25-18)15-7-9-27(13-15)20(29)11-14-4-2-5-16(23)10-14/h2-6,8,10,12,15H,7,9,11,13H2,1H3,(H,25,26,28)
InChIKeyJFLRELXQOZUYJX-UHFFFAOYSA-N
XLogP3.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 136881783) is 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1ncccc1-c1cc(=O)[nH]c(C2CCN(C(=O)Cc3cccc(Cl)c3)C2)n1.
What is the InChIKey of 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is JFLRELXQOZUYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-30-22-17(6-3-8-24-22)18-12-19(28)26-21(25-18)15-7-9-27(13-15)20(29)11-14-4-2-5-16(23)10-14/h2-6,8,10,12,15H,7,9,11,13H2,1H3,(H,25,26,28).
What are the key properties of 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 424.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).