N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

C21H20FN5O5 — CID 54730642

IUPACN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C21H20FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h4-10,28H,11H2,1-3H3,(H,23,29)
InChIKeyIGPCYZSJTNKDBD-UHFFFAOYSA-N
MW441.42 g/mol
LogP0.52
Rot. Bonds4

About N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (PubChem CID 54730642) has the molecular formula C21H20FN5O5 and a molecular weight of 441.42 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
PubChem CID54730642
Molecular FormulaC21H20FN5O5
Molecular Weight441.42 g/mol
Exact Mass441.14
IUPAC NameN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C21H20FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h4-10,28H,11H2,1-3H3,(H,23,29)
InChIKeyIGPCYZSJTNKDBD-UHFFFAOYSA-N
XLogP0.52
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
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 N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide (CID 54730642) is N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
The InChIKey is IGPCYZSJTNKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h4-10,28H,11H2,1-3H3,(H,23,29).
What are the key properties of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide?
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide has a molecular weight of 441.42 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 54730642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).