3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one

C15H11Cl2N3O2 — CID 2777476

IUPAC3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one
SMILESNn1c(COc2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C15H11Cl2N3O2/c16-9-5-6-13(11(17)7-9)22-8-14-19-12-4-2-1-3-10(12)15(21)20(14)18/h1-7H,8,18H2
InChIKeyUXTNCNQFAVPAAD-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.00
Rot. Bonds3

About 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one

3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one (PubChem CID 2777476) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one
PubChem CID2777476
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one
SMILESNn1c(COc2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C15H11Cl2N3O2/c16-9-5-6-13(11(17)7-9)22-8-14-19-12-4-2-1-3-10(12)15(21)20(14)18/h1-7H,8,18H2
InChIKeyUXTNCNQFAVPAAD-UHFFFAOYSA-N
XLogP3.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one (CID 2777476) is 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one is Nn1c(COc2ccc(Cl)cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one?
The InChIKey is UXTNCNQFAVPAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c16-9-5-6-13(11(17)7-9)22-8-14-19-12-4-2-1-3-10(12)15(21)20(14)18/h1-7H,8,18H2.
What are the key properties of 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one?
3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one has a molecular weight of 336.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2,4-dichlorophenoxy)methyl]quinazolin-4-one is sourced from PubChem (CID 2777476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).