pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile

C19H5N7 — CID 88636042

IUPACpyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile
SMILESN#Cc1nc(C#N)c2c(C#N)c(C#N)c3nc4ccccc4cc3c2n1
InChIInChI=1S/C19H5N7/c20-6-12-13(7-21)18-11(5-10-3-1-2-4-14(10)25-18)19-17(12)15(8-22)24-16(9-23)26-19/h1-5H
InChIKeyPZNZCUFMZCBSHX-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.82
Rot. Bonds

About pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile

pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile (PubChem CID 88636042) has the molecular formula C19H5N7 and a molecular weight of 331.30 g/mol. Its IUPAC name is pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile.

Molecular Properties

Compound Namepyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile
PubChem CID88636042
Molecular FormulaC19H5N7
Molecular Weight331.30 g/mol
Exact Mass331.06
IUPAC Namepyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile
SMILESN#Cc1nc(C#N)c2c(C#N)c(C#N)c3nc4ccccc4cc3c2n1
InChIInChI=1S/C19H5N7/c20-6-12-13(7-21)18-11(5-10-3-1-2-4-14(10)25-18)19-17(12)15(8-22)24-16(9-23)26-19/h1-5H
InChIKeyPZNZCUFMZCBSHX-UHFFFAOYSA-N
XLogP2.82
TPSA133.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile?
The IUPAC name of pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile (CID 88636042) is pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile.
What is the SMILES notation for pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile?
The canonical SMILES for pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile is N#Cc1nc(C#N)c2c(C#N)c(C#N)c3nc4ccccc4cc3c2n1.
What is the InChIKey of pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile?
The InChIKey is PZNZCUFMZCBSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5N7/c20-6-12-13(7-21)18-11(5-10-3-1-2-4-14(10)25-18)19-17(12)15(8-22)24-16(9-23)26-19/h1-5H.
What are the key properties of pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile?
pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile has a molecular weight of 331.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile is sourced from PubChem (CID 88636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).