2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

C17H19FN4O — CID 53324907

IUPAC2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1
InChIInChI=1S/C17H19FN4O/c1-2-3-8-19-17-21-15-7-6-12(18)10-14(15)16(22-17)20-11-13-5-4-9-23-13/h4-7,9-10H,2-3,8,11H2,1H3,(H2,19,20,21,22)
InChIKeyWMIXXHVETAVMTR-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.19
Rot. Bonds7

About 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 53324907) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID53324907
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1
InChIInChI=1S/C17H19FN4O/c1-2-3-8-19-17-21-15-7-6-12(18)10-14(15)16(22-17)20-11-13-5-4-9-23-13/h4-7,9-10H,2-3,8,11H2,1H3,(H2,19,20,21,22)
InChIKeyWMIXXHVETAVMTR-UHFFFAOYSA-N
XLogP4.19
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (CID 53324907) is 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is CCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1.
What is the InChIKey of 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is WMIXXHVETAVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-2-3-8-19-17-21-15-7-6-12(18)10-14(15)16(22-17)20-11-13-5-4-9-23-13/h4-7,9-10H,2-3,8,11H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 314.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 53324907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).