6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine

C21H17N5O2 — CID 3233856

IUPAC6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
SMILESCc1cnc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1
InChIInChI=1S/C21H17N5O2/c1-13-8-23-16(9-22-13)10-24-21-17-6-14(2-4-18(17)25-11-26-21)15-3-5-19-20(7-15)28-12-27-19/h2-9,11H,10,12H2,1H3,(H,24,25,26)
InChIKeyZYPDDDVHNCSAHH-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.74
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine (PubChem CID 3233856) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
PubChem CID3233856
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
SMILESCc1cnc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1
InChIInChI=1S/C21H17N5O2/c1-13-8-23-16(9-22-13)10-24-21-17-6-14(2-4-18(17)25-11-26-21)15-3-5-19-20(7-15)28-12-27-19/h2-9,11H,10,12H2,1H3,(H,24,25,26)
InChIKeyZYPDDDVHNCSAHH-UHFFFAOYSA-N
XLogP3.74
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine (CID 3233856) is 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine is Cc1cnc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine?
The InChIKey is ZYPDDDVHNCSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-8-23-16(9-22-13)10-24-21-17-6-14(2-4-18(17)25-11-26-21)15-3-5-19-20(7-15)28-12-27-19/h2-9,11H,10,12H2,1H3,(H,24,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine has a molecular weight of 371.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 3233856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).