4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one

C21H17FN4O — CID 87054695

IUPAC4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one
SMILESCc1ccc(Nc2nc3ccncc3n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C21H17FN4O/c1-14-7-8-16(11-17(14)22)24-20-21(27)26(13-15-5-3-2-4-6-15)19-12-23-10-9-18(19)25-20/h2-12H,13H2,1H3,(H,24,25)
InChIKeyNFQXYIIQZNTJSM-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.03
Rot. Bonds4

About 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one

4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one (PubChem CID 87054695) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one
PubChem CID87054695
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one
SMILESCc1ccc(Nc2nc3ccncc3n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C21H17FN4O/c1-14-7-8-16(11-17(14)22)24-20-21(27)26(13-15-5-3-2-4-6-15)19-12-23-10-9-18(19)25-20/h2-12H,13H2,1H3,(H,24,25)
InChIKeyNFQXYIIQZNTJSM-UHFFFAOYSA-N
XLogP4.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one (CID 87054695) is 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one is Cc1ccc(Nc2nc3ccncc3n(Cc3ccccc3)c2=O)cc1F.
What is the InChIKey of 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one?
The InChIKey is NFQXYIIQZNTJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-14-7-8-16(11-17(14)22)24-20-21(27)26(13-15-5-3-2-4-6-15)19-12-23-10-9-18(19)25-20/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one?
4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one has a molecular weight of 360.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-fluoro-4-methylanilino)pyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 87054695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).