1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one

C13H17N5O — CID 170875478

IUPAC1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one
SMILESNCc1c(-c2ccccc2)c(CN)c(=O)n(N)c1N
InChIInChI=1S/C13H17N5O/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(19)18(17)12(9)16/h1-5H,6-7,14-17H2
InChIKeyIQTFGEFTTBVKCS-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.27
Rot. Bonds3

About 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one

1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one (PubChem CID 170875478) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one.

Molecular Properties

Compound Name1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one
PubChem CID170875478
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one
SMILESNCc1c(-c2ccccc2)c(CN)c(=O)n(N)c1N
InChIInChI=1S/C13H17N5O/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(19)18(17)12(9)16/h1-5H,6-7,14-17H2
InChIKeyIQTFGEFTTBVKCS-UHFFFAOYSA-N
XLogP-0.27
TPSA126.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one?
The IUPAC name of 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one (CID 170875478) is 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one.
What is the SMILES notation for 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one?
The canonical SMILES for 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one is NCc1c(-c2ccccc2)c(CN)c(=O)n(N)c1N.
What is the InChIKey of 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one?
The InChIKey is IQTFGEFTTBVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(19)18(17)12(9)16/h1-5H,6-7,14-17H2.
What are the key properties of 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one?
1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one has a molecular weight of 259.31 g/mol, XLogP of -0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diamino-3,5-bis(aminomethyl)-4-phenylpyridin-2-one is sourced from PubChem (CID 170875478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).