3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine

C14H11ClF2N4 — CID 66609270

IUPAC3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1F)C=N2
InChIInChI=1S/C14H11ClF2N4/c15-12-9(16)2-4-11(13(12)17)21-6-20-10-3-1-7(18)5-8(10)14(21)19/h1-6,14H,18-19H2
InChIKeyIWZYFINVEHWGSY-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.34
Rot. Bonds1

About 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine

3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine (PubChem CID 66609270) has the molecular formula C14H11ClF2N4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine.

Molecular Properties

Compound Name3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine
PubChem CID66609270
Molecular FormulaC14H11ClF2N4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1F)C=N2
InChIInChI=1S/C14H11ClF2N4/c15-12-9(16)2-4-11(13(12)17)21-6-20-10-3-1-7(18)5-8(10)14(21)19/h1-6,14H,18-19H2
InChIKeyIWZYFINVEHWGSY-UHFFFAOYSA-N
XLogP3.34
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine?
The IUPAC name of 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine (CID 66609270) is 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine.
What is the SMILES notation for 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine?
The canonical SMILES for 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine is Nc1ccc2c(c1)C(N)N(c1ccc(F)c(Cl)c1F)C=N2.
What is the InChIKey of 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine?
The InChIKey is IWZYFINVEHWGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4/c15-12-9(16)2-4-11(13(12)17)21-6-20-10-3-1-7(18)5-8(10)14(21)19/h1-6,14H,18-19H2.
What are the key properties of 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine?
3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine has a molecular weight of 308.72 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-difluorophenyl)-4H-quinazoline-4,6-diamine is sourced from PubChem (CID 66609270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).