4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C21H27N5 — CID 76637688

IUPAC4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESNc1nc(NC2CN3CCC2CC3)c2c(n1)C(c1ccccc1)CCC2
InChIInChI=1S/C21H27N5/c22-21-24-19-16(14-5-2-1-3-6-14)7-4-8-17(19)20(25-21)23-18-13-26-11-9-15(18)10-12-26/h1-3,5-6,15-16,18H,4,7-13H2,(H3,22,23,24,25)
InChIKeyPSZDOLQYIZILDM-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.03
Rot. Bonds3

About 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 76637688) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
PubChem CID76637688
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESNc1nc(NC2CN3CCC2CC3)c2c(n1)C(c1ccccc1)CCC2
InChIInChI=1S/C21H27N5/c22-21-24-19-16(14-5-2-1-3-6-14)7-4-8-17(19)20(25-21)23-18-13-26-11-9-15(18)10-12-26/h1-3,5-6,15-16,18H,4,7-13H2,(H3,22,23,24,25)
InChIKeyPSZDOLQYIZILDM-UHFFFAOYSA-N
XLogP3.03
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The IUPAC name of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 76637688) is 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is Nc1nc(NC2CN3CCC2CC3)c2c(n1)C(c1ccccc1)CCC2.
What is the InChIKey of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The InChIKey is PSZDOLQYIZILDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c22-21-24-19-16(14-5-2-1-3-6-14)7-4-8-17(19)20(25-21)23-18-13-26-11-9-15(18)10-12-26/h1-3,5-6,15-16,18H,4,7-13H2,(H3,22,23,24,25).
What are the key properties of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 349.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 76637688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).