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

C24H28N6O2 — CID 118728357

IUPAC5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIInChI=1S/C24H28N6O2/c1-15-18(6-5-7-19(15)25)20-14-30(4)24(32)22(27-20)26-17-10-8-16(9-11-17)21-23(31)29(3)13-12-28(21)2/h5-11,14,21H,12-13,25H2,1-4H3,(H,26,27)/t21-/m1/s1
InChIKeyJZADLEPITNIZQD-OAQYLSRUSA-N
MW432.53 g/mol
LogP2.53
Rot. Bonds4

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

5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one (PubChem CID 118728357) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
PubChem CID118728357
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIInChI=1S/C24H28N6O2/c1-15-18(6-5-7-19(15)25)20-14-30(4)24(32)22(27-20)26-17-10-8-16(9-11-17)21-23(31)29(3)13-12-28(21)2/h5-11,14,21H,12-13,25H2,1-4H3,(H,26,27)/t21-/m1/s1
InChIKeyJZADLEPITNIZQD-OAQYLSRUSA-N
XLogP2.53
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one?
The IUPAC name of 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one (CID 118728357) is 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one?
The canonical SMILES for 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one is Cc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1.
What is the InChIKey of 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one?
The InChIKey is JZADLEPITNIZQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-18(6-5-7-19(15)25)20-14-30(4)24(32)22(27-20)26-17-10-8-16(9-11-17)21-23(31)29(3)13-12-28(21)2/h5-11,14,21H,12-13,25H2,1-4H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one?
5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one has a molecular weight of 432.53 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one is sourced from PubChem (CID 118728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).