3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile

C16H11N7 — CID 154666366

IUPAC3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile
SMILES[H]/N=C1\N=C(c2cccc(C#N)c2)C(c2ccncn2)=C(N)\C1=N\[H]
InChIInChI=1S/C16H11N7/c17-7-9-2-1-3-10(6-9)15-12(11-4-5-21-8-22-11)13(18)14(19)16(20)23-15/h1-6,8,19-20H,18H2/b19-14-,20-16-
InChIKeyBFTZDDSREJAPJK-BJPYRWADSA-N
MW301.31 g/mol
LogP1.52
Rot. Bonds2

About 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile

3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile (PubChem CID 154666366) has the molecular formula C16H11N7 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile
PubChem CID154666366
Molecular FormulaC16H11N7
Molecular Weight301.31 g/mol
Exact Mass301.11
IUPAC Name3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile
SMILES[H]/N=C1\N=C(c2cccc(C#N)c2)C(c2ccncn2)=C(N)\C1=N\[H]
InChIInChI=1S/C16H11N7/c17-7-9-2-1-3-10(6-9)15-12(11-4-5-21-8-22-11)13(18)14(19)16(20)23-15/h1-6,8,19-20H,18H2/b19-14-,20-16-
InChIKeyBFTZDDSREJAPJK-BJPYRWADSA-N
XLogP1.52
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-amino-2-(pyridin-2-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307207
3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 167150969
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
3-chloro-5-pyrimidin-4-ylbenzonitrile
CID 175694056
3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307029
3-(3-cyanophenyl)-5-[6-(pyridin-2-ylmethyl)-2-pyridinyl]benzonitrile
CID 58004350
3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
CID 11176584
3-(8-aminoisoquinolin-6-yl)benzonitrile
CID 59534866
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
3-(4-hydrazinyl-2-pyridinyl)benzonitrile
CID 102825226
2-[3-(2-cyanophenyl)-2-pyrimidin-4-ylphenyl]benzonitrile
CID 54598273

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile?
The IUPAC name of 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile (CID 154666366) is 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile?
The canonical SMILES for 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile is [H]/N=C1\N=C(c2cccc(C#N)c2)C(c2ccncn2)=C(N)\C1=N\[H].
What is the InChIKey of 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile?
The InChIKey is BFTZDDSREJAPJK-BJPYRWADSA-N. The full InChI is InChI=1S/C16H11N7/c17-7-9-2-1-3-10(6-9)15-12(11-4-5-21-8-22-11)13(18)14(19)16(20)23-15/h1-6,8,19-20H,18H2/b19-14-,20-16-.
What are the key properties of 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile?
3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile has a molecular weight of 301.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5,6-diimino-3-pyrimidin-4-yl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 154666366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).