4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine

C21H16BrFN4 — CID 57395406

IUPAC4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine
SMILESFc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C21H16BrFN4/c22-15-2-1-3-18(10-15)27-21-19-11-17(8-9-20(19)25-13-26-21)24-12-14-4-6-16(23)7-5-14/h1-11,13,24H,12H2,(H,25,26,27)
InChIKeyJTTICWMJMWZAGQ-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.89
Rot. Bonds5

About 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine

4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine (PubChem CID 57395406) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine
PubChem CID57395406
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC Name4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine
SMILESFc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C21H16BrFN4/c22-15-2-1-3-18(10-15)27-21-19-11-17(8-9-20(19)25-13-26-21)24-12-14-4-6-16(23)7-5-14/h1-11,13,24H,12H2,(H,25,26,27)
InChIKeyJTTICWMJMWZAGQ-UHFFFAOYSA-N
XLogP5.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine (CID 57395406) is 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine is Fc1ccc(CNc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine?
The InChIKey is JTTICWMJMWZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4/c22-15-2-1-3-18(10-15)27-21-19-11-17(8-9-20(19)25-13-26-21)24-12-14-4-6-16(23)7-5-14/h1-11,13,24H,12H2,(H,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine has a molecular weight of 423.29 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[(4-fluorophenyl)methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 57395406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).