3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine

C21H19N5O — CID 66699817

IUPAC3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine
SMILESCOc1ccc(CNc2nc(-c3cccc4ncccc34)cnc2N)cc1
InChIInChI=1S/C21H19N5O/c1-27-15-9-7-14(8-10-15)12-25-21-20(22)24-13-19(26-21)17-4-2-6-18-16(17)5-3-11-23-18/h2-11,13H,12H2,1H3,(H2,22,24)(H,25,26)
InChIKeyNGHLGVLXHSFLFH-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.89
Rot. Bonds5

About 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine

3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine (PubChem CID 66699817) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine.

Molecular Properties

Compound Name3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine
PubChem CID66699817
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine
SMILESCOc1ccc(CNc2nc(-c3cccc4ncccc34)cnc2N)cc1
InChIInChI=1S/C21H19N5O/c1-27-15-9-7-14(8-10-15)12-25-21-20(22)24-13-19(26-21)17-4-2-6-18-16(17)5-3-11-23-18/h2-11,13H,12H2,1H3,(H2,22,24)(H,25,26)
InChIKeyNGHLGVLXHSFLFH-UHFFFAOYSA-N
XLogP3.89
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine?
The IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine (CID 66699817) is 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine.
What is the SMILES notation for 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine?
The canonical SMILES for 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine is COc1ccc(CNc2nc(-c3cccc4ncccc34)cnc2N)cc1.
What is the InChIKey of 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine?
The InChIKey is NGHLGVLXHSFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-27-15-9-7-14(8-10-15)12-25-21-20(22)24-13-19(26-21)17-4-2-6-18-16(17)5-3-11-23-18/h2-11,13H,12H2,1H3,(H2,22,24)(H,25,26).
What are the key properties of 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine?
3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine has a molecular weight of 357.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methoxyphenyl)methyl]-5-quinolin-5-ylpyrazine-2,3-diamine is sourced from PubChem (CID 66699817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).