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

C23H19N3O3 — CID 3234901

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C23H19N3O3/c1-27-19-9-5-2-6-16(19)13-24-23-17-7-3-4-8-18(17)25-22(26-23)15-10-11-20-21(12-15)29-14-28-20/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyGRJCQPUBLJCELA-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.65
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 3234901) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
PubChem CID3234901
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C23H19N3O3/c1-27-19-9-5-2-6-16(19)13-24-23-17-7-3-4-8-18(17)25-22(26-23)15-10-11-20-21(12-15)29-14-28-20/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyGRJCQPUBLJCELA-UHFFFAOYSA-N
XLogP4.65
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (CID 3234901) is 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is GRJCQPUBLJCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-27-19-9-5-2-6-16(19)13-24-23-17-7-3-4-8-18(17)25-22(26-23)15-10-11-20-21(12-15)29-14-28-20/h2-12H,13-14H2,1H3,(H,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 385.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 3234901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).