1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione

C17H18N4O4 — CID 16610816

IUPAC1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(Cc2cc(=O)n3cc(C)ccc3n2)C1=O
InChIInChI=1S/C17H18N4O4/c1-3-4-7-19-15(23)16(24)21(17(19)25)10-12-8-14(22)20-9-11(2)5-6-13(20)18-12/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyNKVOVEDSQRGTHT-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.09
Rot. Bonds5

About 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione

1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 16610816) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID16610816
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(Cc2cc(=O)n3cc(C)ccc3n2)C1=O
InChIInChI=1S/C17H18N4O4/c1-3-4-7-19-15(23)16(24)21(17(19)25)10-12-8-14(22)20-9-11(2)5-6-13(20)18-12/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyNKVOVEDSQRGTHT-UHFFFAOYSA-N
XLogP1.09
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione (CID 16610816) is 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(Cc2cc(=O)n3cc(C)ccc3n2)C1=O.
What is the InChIKey of 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is NKVOVEDSQRGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-4-7-19-15(23)16(24)21(17(19)25)10-12-8-14(22)20-9-11(2)5-6-13(20)18-12/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione?
1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 342.36 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 16610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).