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

C22H27BrN6O2 — CID 122332847

IUPAC1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)n1
InChIInChI=1S/C22H27BrN6O2/c1-15-11-19(26(2)3)25-22(24-15)28-9-7-27(8-10-28)21(31)16-12-20(30)29(14-16)18-6-4-5-17(23)13-18/h4-6,11,13,16H,7-10,12,14H2,1-3H3
InChIKeyZTWVUBHITRSFPQ-UHFFFAOYSA-N
MW487.40 g/mol
LogP2.32
Rot. Bonds4

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

1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122332847) has the molecular formula C22H27BrN6O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID122332847
Molecular FormulaC22H27BrN6O2
Molecular Weight487.40 g/mol
Exact Mass486.14
IUPAC Name1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)n1
InChIInChI=1S/C22H27BrN6O2/c1-15-11-19(26(2)3)25-22(24-15)28-9-7-27(8-10-28)21(31)16-12-20(30)29(14-16)18-6-4-5-17(23)13-18/h4-6,11,13,16H,7-10,12,14H2,1-3H3
InChIKeyZTWVUBHITRSFPQ-UHFFFAOYSA-N
XLogP2.32
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894
(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 22585317
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-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506368
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506600
4-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 122333770
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287355
1-(3-bromophenyl)-4-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122351764
1-(3-bromophenyl)-4-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 55575787
1-(3-bromophenyl)-4-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121060175
1-(3-bromophenyl)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 122319995

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122332847) is 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cc(N(C)C)nc(N2CCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)CC2)n1.
What is the InChIKey of 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ZTWVUBHITRSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O2/c1-15-11-19(26(2)3)25-22(24-15)28-9-7-27(8-10-28)21(31)16-12-20(30)29(14-16)18-6-4-5-17(23)13-18/h4-6,11,13,16H,7-10,12,14H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 487.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122332847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).