3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one

C25H22ClN3O3 — CID 990603

IUPAC3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
SMILESCOc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H22ClN3O3/c1-31-20-14-13-18(15-21(20)32-2)22-23(26)28-24(27-16-17-9-5-3-6-10-17)25(30)29(22)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3,(H,27,28)
InChIKeyWQZIUNNFLFDNBO-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.18
Rot. Bonds7

About 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one

3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one (PubChem CID 990603) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one.

Molecular Properties

Compound Name3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
PubChem CID990603
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
SMILESCOc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H22ClN3O3/c1-31-20-14-13-18(15-21(20)32-2)22-23(26)28-24(27-16-17-9-5-3-6-10-17)25(30)29(22)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3,(H,27,28)
InChIKeyWQZIUNNFLFDNBO-UHFFFAOYSA-N
XLogP5.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The IUPAC name of 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one (CID 990603) is 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one.
What is the SMILES notation for 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The canonical SMILES for 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one is COc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The InChIKey is WQZIUNNFLFDNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-31-20-14-13-18(15-21(20)32-2)22-23(26)28-24(27-16-17-9-5-3-6-10-17)25(30)29(22)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3,(H,27,28).
What are the key properties of 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one has a molecular weight of 447.92 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-chloro-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one is sourced from PubChem (CID 990603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).