3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione

C14H19N3O5 — CID 54382675

IUPAC3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione
SMILESCCN(O)CCn1c(=O)[nH]c2ccc(OC)c(OC)c2c1=O
InChIInChI=1S/C14H19N3O5/c1-4-16(20)7-8-17-13(18)11-9(15-14(17)19)5-6-10(21-2)12(11)22-3/h5-6,20H,4,7-8H2,1-3H3,(H,15,19)
InChIKeyVBASVFVHEODYEA-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.42
Rot. Bonds6

About 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione

3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 54382675) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID54382675
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione
SMILESCCN(O)CCn1c(=O)[nH]c2ccc(OC)c(OC)c2c1=O
InChIInChI=1S/C14H19N3O5/c1-4-16(20)7-8-17-13(18)11-9(15-14(17)19)5-6-10(21-2)12(11)22-3/h5-6,20H,4,7-8H2,1-3H3,(H,15,19)
InChIKeyVBASVFVHEODYEA-UHFFFAOYSA-N
XLogP0.42
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione (CID 54382675) is 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione is CCN(O)CCn1c(=O)[nH]c2ccc(OC)c(OC)c2c1=O.
What is the InChIKey of 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is VBASVFVHEODYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-4-16(20)7-8-17-13(18)11-9(15-14(17)19)5-6-10(21-2)12(11)22-3/h5-6,20H,4,7-8H2,1-3H3,(H,15,19).
What are the key properties of 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione?
3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 309.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(hydroxy)amino]ethyl]-5,6-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 54382675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).