2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one

C13H9Cl2N5O — CID 52727555

IUPAC2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one
SMILESNc1nc(Cn2ncc(Cl)c(Cl)c2=O)nc2ccccc12
InChIInChI=1S/C13H9Cl2N5O/c14-8-5-17-20(13(21)11(8)15)6-10-18-9-4-2-1-3-7(9)12(16)19-10/h1-5H,6H2,(H2,16,18,19)
InChIKeyCANKTEOYQZANDM-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.12
Rot. Bonds2

About 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one

2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one (PubChem CID 52727555) has the molecular formula C13H9Cl2N5O and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one
PubChem CID52727555
Molecular FormulaC13H9Cl2N5O
Molecular Weight322.16 g/mol
Exact Mass321.02
IUPAC Name2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one
SMILESNc1nc(Cn2ncc(Cl)c(Cl)c2=O)nc2ccccc12
InChIInChI=1S/C13H9Cl2N5O/c14-8-5-17-20(13(21)11(8)15)6-10-18-9-4-2-1-3-7(9)12(16)19-10/h1-5H,6H2,(H2,16,18,19)
InChIKeyCANKTEOYQZANDM-UHFFFAOYSA-N
XLogP2.12
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one (CID 52727555) is 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one is Nc1nc(Cn2ncc(Cl)c(Cl)c2=O)nc2ccccc12.
What is the InChIKey of 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is CANKTEOYQZANDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5O/c14-8-5-17-20(13(21)11(8)15)6-10-18-9-4-2-1-3-7(9)12(16)19-10/h1-5H,6H2,(H2,16,18,19).
What are the key properties of 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one?
2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 322.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoquinazolin-2-yl)methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 52727555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).