4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine

C21H18BrN5O — CID 69017183

IUPAC4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine
SMILESCCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C21H18BrN5O/c1-2-28-19-9-7-14(12-24-19)13-6-8-18-17(10-13)20(27-21(23)26-18)25-16-5-3-4-15(22)11-16/h3-12H,2H2,1H3,(H3,23,25,26,27)
InChIKeyOECRZYDRTBBYNC-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.18
Rot. Bonds5

About 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine (PubChem CID 69017183) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine
PubChem CID69017183
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine
SMILESCCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C21H18BrN5O/c1-2-28-19-9-7-14(12-24-19)13-6-8-18-17(10-13)20(27-21(23)26-18)25-16-5-3-4-15(22)11-16/h3-12H,2H2,1H3,(H3,23,25,26,27)
InChIKeyOECRZYDRTBBYNC-UHFFFAOYSA-N
XLogP5.18
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine (CID 69017183) is 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine is CCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The InChIKey is OECRZYDRTBBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c1-2-28-19-9-7-14(12-24-19)13-6-8-18-17(10-13)20(27-21(23)26-18)25-16-5-3-4-15(22)11-16/h3-12H,2H2,1H3,(H3,23,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine has a molecular weight of 436.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(6-ethoxy-3-pyridinyl)quinazoline-2,4-diamine is sourced from PubChem (CID 69017183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).