1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one

C25H27N5O2 — CID 166634830

IUPAC1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESCOc1cccc(-c2ccc(N3CC(N4CCN(c5ncccn5)CC4)CC3=O)cc2)c1
InChIInChI=1S/C25H27N5O2/c1-32-23-5-2-4-20(16-23)19-6-8-21(9-7-19)30-18-22(17-24(30)31)28-12-14-29(15-13-28)25-26-10-3-11-27-25/h2-11,16,22H,12-15,17-18H2,1H3
InChIKeyYJNVBQHWCUNWJO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one

1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 166634830) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID166634830
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
SMILESCOc1cccc(-c2ccc(N3CC(N4CCN(c5ncccn5)CC4)CC3=O)cc2)c1
InChIInChI=1S/C25H27N5O2/c1-32-23-5-2-4-20(16-23)19-6-8-21(9-7-19)30-18-22(17-24(30)31)28-12-14-29(15-13-28)25-26-10-3-11-27-25/h2-11,16,22H,12-15,17-18H2,1H3
InChIKeyYJNVBQHWCUNWJO-UHFFFAOYSA-N
XLogP3.08
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one (CID 166634830) is 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is COc1cccc(-c2ccc(N3CC(N4CCN(c5ncccn5)CC4)CC3=O)cc2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is YJNVBQHWCUNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-32-23-5-2-4-20(16-23)19-6-8-21(9-7-19)30-18-22(17-24(30)31)28-12-14-29(15-13-28)25-26-10-3-11-27-25/h2-11,16,22H,12-15,17-18H2,1H3.
What are the key properties of 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one?
1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 429.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 166634830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).