1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C22H27BrN6O2 — CID 122351764

IUPAC1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCNc1cc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)nc(C)n1
InChIInChI=1S/C22H27BrN6O2/c1-3-24-19-13-20(26-15(2)25-19)27-7-9-28(10-8-27)22(31)16-11-21(30)29(14-16)18-6-4-5-17(23)12-18/h4-6,12-13,16H,3,7-11,14H2,1-2H3,(H,24,25,26)
InChIKeyGBCUDLGELNKYPK-UHFFFAOYSA-N
MW487.40 g/mol
LogP2.68
Rot. Bonds5

About 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122351764) has the molecular formula C22H27BrN6O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID122351764
Molecular FormulaC22H27BrN6O2
Molecular Weight487.40 g/mol
Exact Mass486.14
IUPAC Name1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCNc1cc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)nc(C)n1
InChIInChI=1S/C22H27BrN6O2/c1-3-24-19-13-20(26-15(2)25-19)27-7-9-28(10-8-27)22(31)16-11-21(30)29(14-16)18-6-4-5-17(23)12-18/h4-6,12-13,16H,3,7-11,14H2,1-2H3,(H,24,25,26)
InChIKeyGBCUDLGELNKYPK-UHFFFAOYSA-N
XLogP2.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122336448
1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894
1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122324311
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
1-(3-methoxyphenyl)-4-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122342387
1-(3-methoxyphenyl)-4-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332539
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506368
1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332847
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506600
1-(3-bromophenyl)-4-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121060175
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122351747

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122351764) is 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is CCNc1cc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)nc(C)n1.
What is the InChIKey of 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is GBCUDLGELNKYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O2/c1-3-24-19-13-20(26-15(2)25-19)27-7-9-28(10-8-27)22(31)16-11-21(30)29(14-16)18-6-4-5-17(23)12-18/h4-6,12-13,16H,3,7-11,14H2,1-2H3,(H,24,25,26).
What are the key properties of 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 487.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122351764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).