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

C20H17N5O2 — CID 44968225

IUPAC6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1ncc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C20H17N5O2/c1-25(10-19-21-6-7-22-19)20-15-8-13(2-4-16(15)23-11-24-20)14-3-5-17-18(9-14)27-12-26-17/h2-9,11H,10,12H2,1H3,(H,21,22)
InChIKeyNDCWSHMFDBDIQV-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.38
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine (PubChem CID 44968225) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine
PubChem CID44968225
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1ncc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C20H17N5O2/c1-25(10-19-21-6-7-22-19)20-15-8-13(2-4-16(15)23-11-24-20)14-3-5-17-18(9-14)27-12-26-17/h2-9,11H,10,12H2,1H3,(H,21,22)
InChIKeyNDCWSHMFDBDIQV-UHFFFAOYSA-N
XLogP3.38
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine (CID 44968225) is 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine is CN(Cc1ncc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine?
The InChIKey is NDCWSHMFDBDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25(10-19-21-6-7-22-19)20-15-8-13(2-4-16(15)23-11-24-20)14-3-5-17-18(9-14)27-12-26-17/h2-9,11H,10,12H2,1H3,(H,21,22).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine has a molecular weight of 359.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 44968225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).