4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine

C23H21BrN4O3 — CID 69012071

IUPAC4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine
SMILESCOc1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc(OC)c1OC
InChIInChI=1S/C23H21BrN4O3/c1-29-19-10-14(11-20(30-2)21(19)31-3)13-7-8-18-17(9-13)22(28-23(25)27-18)26-16-6-4-5-15(24)12-16/h4-12H,1-3H3,(H3,25,26,27,28)
InChIKeyAUWMXKJKRMNARN-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.41
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine (PubChem CID 69012071) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine
PubChem CID69012071
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine
SMILESCOc1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc(OC)c1OC
InChIInChI=1S/C23H21BrN4O3/c1-29-19-10-14(11-20(30-2)21(19)31-3)13-7-8-18-17(9-13)22(28-23(25)27-18)26-16-6-4-5-15(24)12-16/h4-12H,1-3H3,(H3,25,26,27,28)
InChIKeyAUWMXKJKRMNARN-UHFFFAOYSA-N
XLogP5.41
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine (CID 69012071) is 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine is COc1cc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc(OC)c1OC.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine?
The InChIKey is AUWMXKJKRMNARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-29-19-10-14(11-20(30-2)21(19)31-3)13-7-8-18-17(9-13)22(28-23(25)27-18)26-16-6-4-5-15(24)12-16/h4-12H,1-3H3,(H3,25,26,27,28).
What are the key properties of 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine has a molecular weight of 481.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 69012071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).