1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one

C21H22ClN3O2 — CID 16824626

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one
SMILESCOc1cc(Cl)c(C)cc1-n1ccnc(NCC(C)c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O2/c1-14-11-18(19(27-3)12-17(14)22)25-10-9-23-20(21(25)26)24-13-15(2)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,23,24)
InChIKeyADCHIYYDFIZEJK-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.42
Rot. Bonds6

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one (PubChem CID 16824626) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one
PubChem CID16824626
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one
SMILESCOc1cc(Cl)c(C)cc1-n1ccnc(NCC(C)c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O2/c1-14-11-18(19(27-3)12-17(14)22)25-10-9-23-20(21(25)26)24-13-15(2)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,23,24)
InChIKeyADCHIYYDFIZEJK-UHFFFAOYSA-N
XLogP4.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one (CID 16824626) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one is COc1cc(Cl)c(C)cc1-n1ccnc(NCC(C)c2ccccc2)c1=O.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one?
The InChIKey is ADCHIYYDFIZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-11-18(19(27-3)12-17(14)22)25-10-9-23-20(21(25)26)24-13-15(2)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,23,24).
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one has a molecular weight of 383.88 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-phenylpropylamino)pyrazin-2-one is sourced from PubChem (CID 16824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).