2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile

C19H13N3O2 — CID 791098

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1N
InChIInChI=1S/C19H13N3O2/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(22-19(15)21)12-4-2-1-3-5-12/h1-9H,11H2,(H2,21,22)
InChIKeyYYXSAHAQWKXVIF-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.60
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile (PubChem CID 791098) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile
PubChem CID791098
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1N
InChIInChI=1S/C19H13N3O2/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(22-19(15)21)12-4-2-1-3-5-12/h1-9H,11H2,(H2,21,22)
InChIKeyYYXSAHAQWKXVIF-UHFFFAOYSA-N
XLogP3.60
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile (CID 791098) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile?
The InChIKey is YYXSAHAQWKXVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(22-19(15)21)12-4-2-1-3-5-12/h1-9H,11H2,(H2,21,22).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile has a molecular weight of 315.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 791098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).