3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one

C18H20ClN5O — CID 133464768

IUPAC3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ncncc3Cl)CC2)CCN1c1ccccc1
InChIInChI=1S/C18H20ClN5O/c19-15-12-20-13-21-17(15)23-10-8-22(9-11-23)16-6-7-24(18(16)25)14-4-2-1-3-5-14/h1-5,12-13,16H,6-11H2
InChIKeyKNIBEYFTYYXLAO-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.06
Rot. Bonds3

About 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one

3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one (PubChem CID 133464768) has the molecular formula C18H20ClN5O and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
PubChem CID133464768
Molecular FormulaC18H20ClN5O
Molecular Weight357.84 g/mol
Exact Mass357.14
IUPAC Name3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ncncc3Cl)CC2)CCN1c1ccccc1
InChIInChI=1S/C18H20ClN5O/c19-15-12-20-13-21-17(15)23-10-8-22(9-11-23)16-6-7-24(18(16)25)14-4-2-1-3-5-14/h1-5,12-13,16H,6-11H2
InChIKeyKNIBEYFTYYXLAO-UHFFFAOYSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one (CID 133464768) is 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one is O=C1C(N2CCN(c3ncncc3Cl)CC2)CCN1c1ccccc1.
What is the InChIKey of 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is KNIBEYFTYYXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-15-12-20-13-21-17(15)23-10-8-22(9-11-23)16-6-7-24(18(16)25)14-4-2-1-3-5-14/h1-5,12-13,16H,6-11H2.
What are the key properties of 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 357.84 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 133464768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).