6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine

C21H17N3O3 — CID 3233012

IUPAC6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H17N3O3/c1-24(11-16-3-2-8-25-16)21-17-9-14(4-6-18(17)22-12-23-21)15-5-7-19-20(10-15)27-13-26-19/h2-10,12H,11,13H2,1H3
InChIKeyPBJIOVQCYBRCRK-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.25
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine (PubChem CID 3233012) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine
PubChem CID3233012
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H17N3O3/c1-24(11-16-3-2-8-25-16)21-17-9-14(4-6-18(17)22-12-23-21)15-5-7-19-20(10-15)27-13-26-19/h2-10,12H,11,13H2,1H3
InChIKeyPBJIOVQCYBRCRK-UHFFFAOYSA-N
XLogP4.25
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine (CID 3233012) is 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine is CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine?
The InChIKey is PBJIOVQCYBRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-24(11-16-3-2-8-25-16)21-17-9-14(4-6-18(17)22-12-23-21)15-5-7-19-20(10-15)27-13-26-19/h2-10,12H,11,13H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine has a molecular weight of 359.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 3233012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).