4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one

C16H12ClN3O3 — CID 18796789

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one
SMILESO=c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-10-2-3-12-11(6-10)15(20-16(21)19-12)18-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8H2,(H2,18,19,20,21)
InChIKeyXMYOQMNKEUTVCT-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.92
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one

4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one (PubChem CID 18796789) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one
PubChem CID18796789
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one
SMILESO=c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-10-2-3-12-11(6-10)15(20-16(21)19-12)18-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8H2,(H2,18,19,20,21)
InChIKeyXMYOQMNKEUTVCT-UHFFFAOYSA-N
XLogP2.92
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one (CID 18796789) is 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one is O=c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one?
The InChIKey is XMYOQMNKEUTVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-10-2-3-12-11(6-10)15(20-16(21)19-12)18-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8H2,(H2,18,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one?
4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one has a molecular weight of 329.74 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 18796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).