1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C21H23N5O4 — CID 91955522

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CCC(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O4/c27-19-5-3-16(26(19)13-15-2-4-17-18(12-15)30-14-29-17)20(28)24-8-10-25(11-9-24)21-22-6-1-7-23-21/h1-2,4,6-7,12,16H,3,5,8-11,13-14H2
InChIKeyRLZPEPWWLMPMHI-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.05
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 91955522) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID91955522
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CCC(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O4/c27-19-5-3-16(26(19)13-15-2-4-17-18(12-15)30-14-29-17)20(28)24-8-10-25(11-9-24)21-22-6-1-7-23-21/h1-2,4,6-7,12,16H,3,5,8-11,13-14H2
InChIKeyRLZPEPWWLMPMHI-UHFFFAOYSA-N
XLogP1.05
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91955337
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-benzyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)morpholin-3-one
CID 56766002
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91955471
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 91955522) is 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is O=C(C1CCC(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is RLZPEPWWLMPMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-19-5-3-16(26(19)13-15-2-4-17-18(12-15)30-14-29-17)20(28)24-8-10-25(11-9-24)21-22-6-1-7-23-21/h1-2,4,6-7,12,16H,3,5,8-11,13-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 409.45 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 91955522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).