N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine

C21H24N6S — CID 11552915

IUPACN',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2cccs2)nc2c1nnc1ccccc12
InChIInChI=1S/C21H24N6S/c1-3-27(4-2)13-8-12-22-21-19-18(15-9-5-6-10-16(15)25-26-19)23-20(24-21)17-11-7-14-28-17/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3,(H,22,23,24)
InChIKeyZLYWAHKOBZDMLC-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.45
Rot. Bonds8

About N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine

N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine (PubChem CID 11552915) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine
PubChem CID11552915
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC NameN',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2cccs2)nc2c1nnc1ccccc12
InChIInChI=1S/C21H24N6S/c1-3-27(4-2)13-8-12-22-21-19-18(15-9-5-6-10-16(15)25-26-19)23-20(24-21)17-11-7-14-28-17/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3,(H,22,23,24)
InChIKeyZLYWAHKOBZDMLC-UHFFFAOYSA-N
XLogP4.45
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine (CID 11552915) is N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine is CCN(CC)CCCNc1nc(-c2cccs2)nc2c1nnc1ccccc12.
What is the InChIKey of N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine?
The InChIKey is ZLYWAHKOBZDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-3-27(4-2)13-8-12-22-21-19-18(15-9-5-6-10-16(15)25-26-19)23-20(24-21)17-11-7-14-28-17/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine?
N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine has a molecular weight of 392.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-thiophen-2-ylpyrimido[5,4-c]cinnolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 11552915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).