3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one

C24H33N5O2 — CID 133401831

IUPAC3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESCOCc1cc(N2CCN(C3CCN(c4ccccc4)C3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C24H33N5O2/c1-24(2,3)23-25-18(17-31-4)16-21(26-23)28-14-12-27(13-15-28)20-10-11-29(22(20)30)19-8-6-5-7-9-19/h5-9,16,20H,10-15,17H2,1-4H3
InChIKeyVOGFQPAXSHSUEK-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.85
Rot. Bonds5

About 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one

3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one (PubChem CID 133401831) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
PubChem CID133401831
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESCOCc1cc(N2CCN(C3CCN(c4ccccc4)C3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C24H33N5O2/c1-24(2,3)23-25-18(17-31-4)16-21(26-23)28-14-12-27(13-15-28)20-10-11-29(22(20)30)19-8-6-5-7-9-19/h5-9,16,20H,10-15,17H2,1-4H3
InChIKeyVOGFQPAXSHSUEK-UHFFFAOYSA-N
XLogP2.85
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one (CID 133401831) is 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one is COCc1cc(N2CCN(C3CCN(c4ccccc4)C3=O)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is VOGFQPAXSHSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-24(2,3)23-25-18(17-31-4)16-21(26-23)28-14-12-27(13-15-28)20-10-11-29(22(20)30)19-8-6-5-7-9-19/h5-9,16,20H,10-15,17H2,1-4H3.
What are the key properties of 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one?
3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 423.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 133401831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).