5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one

C25H29N5O2 — CID 58180657

IUPAC5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Cc2ccc(C3C(=O)N(C)CCN3C)cc2)n1
InChIInChI=1S/C25H29N5O2/c1-16-19(6-5-7-20(16)26)22-15-30(4)24(31)21(27-22)14-17-8-10-18(11-9-17)23-25(32)29(3)13-12-28(23)2/h5-11,15,23H,12-14,26H2,1-4H3
InChIKeyRVJOKPHYKIHAPQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.37
Rot. Bonds4

About 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one

5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one (PubChem CID 58180657) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
PubChem CID58180657
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Cc2ccc(C3C(=O)N(C)CCN3C)cc2)n1
InChIInChI=1S/C25H29N5O2/c1-16-19(6-5-7-20(16)26)22-15-30(4)24(31)21(27-22)14-17-8-10-18(11-9-17)23-25(32)29(3)13-12-28(23)2/h5-11,15,23H,12-14,26H2,1-4H3
InChIKeyRVJOKPHYKIHAPQ-UHFFFAOYSA-N
XLogP2.37
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{3-[4-(2,5-dimethylphenyl)piperazino]-3-oxopropyl}-2-[1-oxo-2(1H)-isoquinolinyl]acetamide
CID 3238480
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 2494845
2-[1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16300922
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylphenyl)acetamide
CID 4781301
N-(2,3-Dimethylphenyl)-2-[3-(2-acetamidophenyl)-2-oxo-1,2-dihydroquinoxalin-1-YL]propanamide
CID 16016345
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 16297430
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 16300968
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dimethylphenyl)piperidine-2-carboxamide
CID 155519716
[1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4782745
N-(2,3-Dimethylphenyl)-2-[3-(2-acetamidophenyl)-2-oxo-1,2-dihydroquinoxalin-1-YL]acetamide
CID 16016357
(3S)-3-benzyl-1-(2-oxo-2-piperazin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326327
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53384014

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The IUPAC name of 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one (CID 58180657) is 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The canonical SMILES for 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one is Cc1c(N)cccc1-c1cn(C)c(=O)c(Cc2ccc(C3C(=O)N(C)CCN3C)cc2)n1.
What is the InChIKey of 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
The InChIKey is RVJOKPHYKIHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-19(6-5-7-20(16)26)22-15-30(4)24(31)21(27-22)14-17-8-10-18(11-9-17)23-25(32)29(3)13-12-28(23)2/h5-11,15,23H,12-14,26H2,1-4H3.
What are the key properties of 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one?
5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one has a molecular weight of 431.54 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methylphenyl)-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one is sourced from PubChem (CID 58180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).