4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine

C17H16N4 — CID 80776084

IUPAC4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine
SMILESNc1nc(NCC2Cc3ccccc32)c2ccccc2n1
InChIInChI=1S/C17H16N4/c18-17-20-15-8-4-3-7-14(15)16(21-17)19-10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H3,18,19,20,21)
InChIKeyWHFLOBJAMGYCFN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.96
Rot. Bonds3

About 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine

4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine (PubChem CID 80776084) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine
PubChem CID80776084
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine
SMILESNc1nc(NCC2Cc3ccccc32)c2ccccc2n1
InChIInChI=1S/C17H16N4/c18-17-20-15-8-4-3-7-14(15)16(21-17)19-10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H3,18,19,20,21)
InChIKeyWHFLOBJAMGYCFN-UHFFFAOYSA-N
XLogP2.96
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine (CID 80776084) is 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine is Nc1nc(NCC2Cc3ccccc32)c2ccccc2n1.
What is the InChIKey of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine?
The InChIKey is WHFLOBJAMGYCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c18-17-20-15-8-4-3-7-14(15)16(21-17)19-10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H3,18,19,20,21).
What are the key properties of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine?
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine has a molecular weight of 276.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 80776084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).