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

C21H17N3O2 — CID 856305

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
SMILESCCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24)
InChIKeyFBCNNWDZEGCDCT-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.16
Rot. Bonds3

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

2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile (PubChem CID 856305) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
PubChem CID856305
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
SMILESCCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24)
InChIKeyFBCNNWDZEGCDCT-UHFFFAOYSA-N
XLogP4.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.16
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)-5-ethyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile (CID 856305) is 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile is CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is FBCNNWDZEGCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.16, 3 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)-5-ethyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 856305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).