3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one

C14H11ClN4O — CID 59052634

IUPAC3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2CN1/N=C/c1ccc(Cl)nc1
InChIInChI=1S/C14H11ClN4O/c15-13-6-5-10(7-16-13)8-17-19-9-11-3-1-2-4-12(11)18-14(19)20/h1-8H,9H2,(H,18,20)/b17-8+
InChIKeyXNTKFDMLZDPSEC-CAOOACKPSA-N
MW286.72 g/mol
LogP3.12
Rot. Bonds2

About 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one

3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one (PubChem CID 59052634) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
PubChem CID59052634
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2CN1/N=C/c1ccc(Cl)nc1
InChIInChI=1S/C14H11ClN4O/c15-13-6-5-10(7-16-13)8-17-19-9-11-3-1-2-4-12(11)18-14(19)20/h1-8H,9H2,(H,18,20)/b17-8+
InChIKeyXNTKFDMLZDPSEC-CAOOACKPSA-N
XLogP3.12
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one (CID 59052634) is 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccccc2CN1/N=C/c1ccc(Cl)nc1.
What is the InChIKey of 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one?
The InChIKey is XNTKFDMLZDPSEC-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-13-6-5-10(7-16-13)8-17-19-9-11-3-1-2-4-12(11)18-14(19)20/h1-8H,9H2,(H,18,20)/b17-8+.
What are the key properties of 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one?
3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one has a molecular weight of 286.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 59052634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).