(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione

C22H27N5O3 — CID 7348191

IUPAC(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](N2CCN(c3cc(-c4ccc(OC)cc4)nc(C)n3)CC2)C1=O
InChIInChI=1S/C22H27N5O3/c1-4-27-21(28)14-19(22(27)29)25-9-11-26(12-10-25)20-13-18(23-15(2)24-20)16-5-7-17(30-3)8-6-16/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m0/s1
InChIKeyPEKVWGKMPKYCQH-IBGZPJMESA-N
MW409.49 g/mol
LogP1.73
Rot. Bonds5

About (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 7348191) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID7348191
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](N2CCN(c3cc(-c4ccc(OC)cc4)nc(C)n3)CC2)C1=O
InChIInChI=1S/C22H27N5O3/c1-4-27-21(28)14-19(22(27)29)25-9-11-26(12-10-25)20-13-18(23-15(2)24-20)16-5-7-17(30-3)8-6-16/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m0/s1
InChIKeyPEKVWGKMPKYCQH-IBGZPJMESA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 7340873
(3R)-1-ethyl-3-[4-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1221385
4-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 3653747
(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7348436
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 7305351
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione
CID 7117211
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4526321
6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 108775283
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 7348191) is (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@H](N2CCN(c3cc(-c4ccc(OC)cc4)nc(C)n3)CC2)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is PEKVWGKMPKYCQH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-27-21(28)14-19(22(27)29)25-9-11-26(12-10-25)20-13-18(23-15(2)24-20)16-5-7-17(30-3)8-6-16/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 409.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[4-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7348191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).