4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine

C19H18N6 — CID 118687503

IUPAC4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine
SMILESNc1ncc2ccccc2c1/N=N/c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C19H18N6/c20-18-17(16-5-2-1-4-14(16)12-23-18)25-24-15-8-6-13(7-9-15)19-21-10-3-11-22-19/h1-2,4-9,12H,3,10-11H2,(H2,20,23)(H,21,22)/b25-24+
InChIKeyYXMDPGCFCJQLGV-OCOZRVBESA-N
MW330.40 g/mol
LogP3.97
Rot. Bonds3

About 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine

4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine (PubChem CID 118687503) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine
PubChem CID118687503
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine
SMILESNc1ncc2ccccc2c1/N=N/c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C19H18N6/c20-18-17(16-5-2-1-4-14(16)12-23-18)25-24-15-8-6-13(7-9-15)19-21-10-3-11-22-19/h1-2,4-9,12H,3,10-11H2,(H2,20,23)(H,21,22)/b25-24+
InChIKeyYXMDPGCFCJQLGV-OCOZRVBESA-N
XLogP3.97
TPSA88.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine?
The IUPAC name of 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine (CID 118687503) is 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine.
What is the SMILES notation for 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine?
The canonical SMILES for 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine is Nc1ncc2ccccc2c1/N=N/c1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine?
The InChIKey is YXMDPGCFCJQLGV-OCOZRVBESA-N. The full InChI is InChI=1S/C19H18N6/c20-18-17(16-5-2-1-4-14(16)12-23-18)25-24-15-8-6-13(7-9-15)19-21-10-3-11-22-19/h1-2,4-9,12H,3,10-11H2,(H2,20,23)(H,21,22)/b25-24+.
What are the key properties of 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine?
4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine has a molecular weight of 330.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]diazenyl]isoquinolin-3-amine is sourced from PubChem (CID 118687503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).