1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione

C17H18N4O3 — CID 154853974

IUPAC1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione
SMILESCC(C)Cn1ccn(Cc2cc(=O)n3ccccc3n2)c(=O)c1=O
InChIInChI=1S/C17H18N4O3/c1-12(2)10-19-7-8-20(17(24)16(19)23)11-13-9-15(22)21-6-4-3-5-14(21)18-13/h3-9,12H,10-11H2,1-2H3
InChIKeyMVFOHKMUSLHMGF-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.72
Rot. Bonds4

About 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione

1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione (PubChem CID 154853974) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione
PubChem CID154853974
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione
SMILESCC(C)Cn1ccn(Cc2cc(=O)n3ccccc3n2)c(=O)c1=O
InChIInChI=1S/C17H18N4O3/c1-12(2)10-19-7-8-20(17(24)16(19)23)11-13-9-15(22)21-6-4-3-5-14(21)18-13/h3-9,12H,10-11H2,1-2H3
InChIKeyMVFOHKMUSLHMGF-UHFFFAOYSA-N
XLogP0.72
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione (CID 154853974) is 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione is CC(C)Cn1ccn(Cc2cc(=O)n3ccccc3n2)c(=O)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione?
The InChIKey is MVFOHKMUSLHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12(2)10-19-7-8-20(17(24)16(19)23)11-13-9-15(22)21-6-4-3-5-14(21)18-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione?
1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione has a molecular weight of 326.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 154853974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).