4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one

C20H14ClFN4O — CID 87054693

IUPAC4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one
SMILESO=c1c(Nc2ccc(F)c(Cl)c2)nc2ccncc2n1Cc1ccccc1
InChIInChI=1S/C20H14ClFN4O/c21-15-10-14(6-7-16(15)22)24-19-20(27)26(12-13-4-2-1-3-5-13)18-11-23-9-8-17(18)25-19/h1-11H,12H2,(H,24,25)
InChIKeyWKDVIWOGDLJHOM-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.38
Rot. Bonds4

About 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one

4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one (PubChem CID 87054693) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one
PubChem CID87054693
Molecular FormulaC20H14ClFN4O
Molecular Weight380.81 g/mol
Exact Mass380.08
IUPAC Name4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one
SMILESO=c1c(Nc2ccc(F)c(Cl)c2)nc2ccncc2n1Cc1ccccc1
InChIInChI=1S/C20H14ClFN4O/c21-15-10-14(6-7-16(15)22)24-19-20(27)26(12-13-4-2-1-3-5-13)18-11-23-9-8-17(18)25-19/h1-11H,12H2,(H,24,25)
InChIKeyWKDVIWOGDLJHOM-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.38
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-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one (CID 87054693) is 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one is O=c1c(Nc2ccc(F)c(Cl)c2)nc2ccncc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one?
The InChIKey is WKDVIWOGDLJHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O/c21-15-10-14(6-7-16(15)22)24-19-20(27)26(12-13-4-2-1-3-5-13)18-11-23-9-8-17(18)25-19/h1-11H,12H2,(H,24,25).
What are the key properties of 4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one?
4-benzyl-2-(3-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one has a molecular weight of 380.81 g/mol, XLogP of 4.38, 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-chloro-4-fluoroanilino)pyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 87054693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).