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

C21H18N4O2S — CID 46916172

IUPAC6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
SMILESCc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIInChI=1S/C21H18N4O2S/c1-13-10-28-20(24-13)9-25(2)21-16-7-14(3-5-17(16)22-11-23-21)15-4-6-18-19(8-15)27-12-26-18/h3-8,10-11H,9,12H2,1-2H3
InChIKeyBYMPGMQLSBLSIU-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.43
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine (PubChem CID 46916172) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
PubChem CID46916172
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
SMILESCc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIInChI=1S/C21H18N4O2S/c1-13-10-28-20(24-13)9-25(2)21-16-7-14(3-5-17(16)22-11-23-21)15-4-6-18-19(8-15)27-12-26-18/h3-8,10-11H,9,12H2,1-2H3
InChIKeyBYMPGMQLSBLSIU-UHFFFAOYSA-N
XLogP4.43
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine (CID 46916172) is 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine is Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine?
The InChIKey is BYMPGMQLSBLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-10-28-20(24-13)9-25(2)21-16-7-14(3-5-17(16)22-11-23-21)15-4-6-18-19(8-15)27-12-26-18/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine has a molecular weight of 390.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 46916172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).