4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one

C14H13N3O2 — CID 89468394

IUPAC4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one
SMILESNc1nc(=O)[nH]c2cccc(OC3C=CC=CC3)c12
InChIInChI=1S/C14H13N3O2/c15-13-12-10(16-14(18)17-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-5,7-9H,6H2,(H3,15,16,17,18)
InChIKeyDVHVLTMAGVCVBD-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.77
Rot. Bonds2

About 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one

4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one (PubChem CID 89468394) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one
PubChem CID89468394
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one
SMILESNc1nc(=O)[nH]c2cccc(OC3C=CC=CC3)c12
InChIInChI=1S/C14H13N3O2/c15-13-12-10(16-14(18)17-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-5,7-9H,6H2,(H3,15,16,17,18)
InChIKeyDVHVLTMAGVCVBD-UHFFFAOYSA-N
XLogP1.77
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one?
The IUPAC name of 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one (CID 89468394) is 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one.
What is the SMILES notation for 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one?
The canonical SMILES for 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one is Nc1nc(=O)[nH]c2cccc(OC3C=CC=CC3)c12.
What is the InChIKey of 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one?
The InChIKey is DVHVLTMAGVCVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-13-12-10(16-14(18)17-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-5,7-9H,6H2,(H3,15,16,17,18).
What are the key properties of 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one?
4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one has a molecular weight of 255.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclohexa-2,4-dien-1-yloxy-1H-quinazolin-2-one is sourced from PubChem (CID 89468394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).