3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine

C14H12ClFN4 — CID 91047738

IUPAC3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1)C=N2
InChIInChI=1S/C14H12ClFN4/c15-11-6-9(2-3-12(11)16)20-7-19-13-4-1-8(17)5-10(13)14(20)18/h1-7,14H,17-18H2
InChIKeySYRKFOFROOMLNE-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.20
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine

3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine (PubChem CID 91047738) has the molecular formula C14H12ClFN4 and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine
PubChem CID91047738
Molecular FormulaC14H12ClFN4
Molecular Weight290.73 g/mol
Exact Mass290.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1)C=N2
InChIInChI=1S/C14H12ClFN4/c15-11-6-9(2-3-12(11)16)20-7-19-13-4-1-8(17)5-10(13)14(20)18/h1-7,14H,17-18H2
InChIKeySYRKFOFROOMLNE-UHFFFAOYSA-N
XLogP3.20
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine (CID 91047738) is 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine is Nc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1)C=N2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine?
The InChIKey is SYRKFOFROOMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4/c15-11-6-9(2-3-12(11)16)20-7-19-13-4-1-8(17)5-10(13)14(20)18/h1-7,14H,17-18H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine?
3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine has a molecular weight of 290.73 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4H-quinazoline-4,6-diamine is sourced from PubChem (CID 91047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).