4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide

C21H21FN4O2 — CID 118045775

IUPAC4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
SMILESCC(O)Cc1cnc(N)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(27)9-16-12-24-20(23)19(26-16)15-7-8-17(18(22)10-15)21(28)25-11-14-5-3-2-4-6-14/h2-8,10,12-13,27H,9,11H2,1H3,(H2,23,24)(H,25,28)
InChIKeyKEDNYIUWWVFLPM-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.72
Rot. Bonds6

About 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide

4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide (PubChem CID 118045775) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
PubChem CID118045775
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
SMILESCC(O)Cc1cnc(N)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(27)9-16-12-24-20(23)19(26-16)15-7-8-17(18(22)10-15)21(28)25-11-14-5-3-2-4-6-14/h2-8,10,12-13,27H,9,11H2,1H3,(H2,23,24)(H,25,28)
InChIKeyKEDNYIUWWVFLPM-UHFFFAOYSA-N
XLogP2.72
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide (CID 118045775) is 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide is CC(O)Cc1cnc(N)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The InChIKey is KEDNYIUWWVFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13(27)9-16-12-24-20(23)19(26-16)15-7-8-17(18(22)10-15)21(28)25-11-14-5-3-2-4-6-14/h2-8,10,12-13,27H,9,11H2,1H3,(H2,23,24)(H,25,28).
What are the key properties of 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide has a molecular weight of 380.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(2-hydroxypropyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide is sourced from PubChem (CID 118045775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).