3-amino-2-(dichloromethyl)quinazolin-4-one

C9H7Cl2N3O — CID 86167528

IUPAC3-amino-2-(dichloromethyl)quinazolin-4-one
SMILESNn1c(C(Cl)Cl)nc2ccccc2c1=O
InChIInChI=1S/C9H7Cl2N3O/c10-7(11)8-13-6-4-2-1-3-5(6)9(15)14(8)12/h1-4,7H,12H2
InChIKeyIJNNZCGYUIQYBI-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.59
Rot. Bonds1

About 3-amino-2-(dichloromethyl)quinazolin-4-one

3-amino-2-(dichloromethyl)quinazolin-4-one (PubChem CID 86167528) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 3-amino-2-(dichloromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-(dichloromethyl)quinazolin-4-one
PubChem CID86167528
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name3-amino-2-(dichloromethyl)quinazolin-4-one
SMILESNn1c(C(Cl)Cl)nc2ccccc2c1=O
InChIInChI=1S/C9H7Cl2N3O/c10-7(11)8-13-6-4-2-1-3-5(6)9(15)14(8)12/h1-4,7H,12H2
InChIKeyIJNNZCGYUIQYBI-UHFFFAOYSA-N
XLogP1.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-phenylphenyl)quinazolin-4-one
CID 176686140
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
CID 164840749
CID 164840749
3-amino-2-[(1S)-1-[(Z)-3-phenylprop-2-enoxy]ethyl]quinazolin-4-one
CID 99903211
3-amino-2-(2-methylocta-1,6-dien-4-yl)quinazolin-4-one
CID 73188200
3-amino-2-(4-bromophenyl)quinazolin-4-one
CID 3604136
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
CID 102700303
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793
3-amino-2-but-3-enylquinazolin-4-one
CID 12733618
3-amino-2-(2-methoxyphenyl)quinazolin-4-one
CID 805125
3-amino-2-heptylquinazolin-4-one
CID 154013236

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(dichloromethyl)quinazolin-4-one?
The IUPAC name of 3-amino-2-(dichloromethyl)quinazolin-4-one (CID 86167528) is 3-amino-2-(dichloromethyl)quinazolin-4-one.
What is the SMILES notation for 3-amino-2-(dichloromethyl)quinazolin-4-one?
The canonical SMILES for 3-amino-2-(dichloromethyl)quinazolin-4-one is Nn1c(C(Cl)Cl)nc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-(dichloromethyl)quinazolin-4-one?
The InChIKey is IJNNZCGYUIQYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c10-7(11)8-13-6-4-2-1-3-5(6)9(15)14(8)12/h1-4,7H,12H2.
What are the key properties of 3-amino-2-(dichloromethyl)quinazolin-4-one?
3-amino-2-(dichloromethyl)quinazolin-4-one has a molecular weight of 244.08 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(dichloromethyl)quinazolin-4-one is sourced from PubChem (CID 86167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).