5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one

C17H19N3O2 — CID 54062175

IUPAC5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(-c2cccc(NO)c2)nc(CC)c(CC)c1=O
InChIInChI=1S/C17H19N3O2/c1-4-10-20-16(12-8-7-9-13(11-12)19-22)18-15(6-3)14(5-2)17(20)21/h1,7-9,11,19,22H,5-6,10H2,2-3H3
InChIKeyMAMGBDHPXMMDDS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.47
Rot. Bonds5

About 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one

5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one (PubChem CID 54062175) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one
PubChem CID54062175
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(-c2cccc(NO)c2)nc(CC)c(CC)c1=O
InChIInChI=1S/C17H19N3O2/c1-4-10-20-16(12-8-7-9-13(11-12)19-22)18-15(6-3)14(5-2)17(20)21/h1,7-9,11,19,22H,5-6,10H2,2-3H3
InChIKeyMAMGBDHPXMMDDS-UHFFFAOYSA-N
XLogP2.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one (CID 54062175) is 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one is C#CCn1c(-c2cccc(NO)c2)nc(CC)c(CC)c1=O.
What is the InChIKey of 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is MAMGBDHPXMMDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-4-10-20-16(12-8-7-9-13(11-12)19-22)18-15(6-3)14(5-2)17(20)21/h1,7-9,11,19,22H,5-6,10H2,2-3H3.
What are the key properties of 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one?
5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 297.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-[3-(hydroxyamino)phenyl]-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 54062175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).