N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine

C21H16N4O2 — CID 54583281

IUPACN-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc5c(c4)OCO5)nc23)cn1
InChIInChI=1S/C21H16N4O2/c1-13-5-6-14(10-22-13)17-4-2-3-15-11-23-21(25-20(15)17)24-16-7-8-18-19(9-16)27-12-26-18/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyFUDMBWNGRHHUHL-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.47
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine

N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine (PubChem CID 54583281) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine
PubChem CID54583281
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc5c(c4)OCO5)nc23)cn1
InChIInChI=1S/C21H16N4O2/c1-13-5-6-14(10-22-13)17-4-2-3-15-11-23-21(25-20(15)17)24-16-7-8-18-19(9-16)27-12-26-18/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyFUDMBWNGRHHUHL-UHFFFAOYSA-N
XLogP4.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine (CID 54583281) is N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine is Cc1ccc(-c2cccc3cnc(Nc4ccc5c(c4)OCO5)nc23)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine?
The InChIKey is FUDMBWNGRHHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-13-5-6-14(10-22-13)17-4-2-3-15-11-23-21(25-20(15)17)24-16-7-8-18-19(9-16)27-12-26-18/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine?
N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine has a molecular weight of 356.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine is sourced from PubChem (CID 54583281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).