(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate

C21H15FN2O4 — CID 8675402

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(-c4ccc(F)cc4)o3)cc(=O)n2c1
InChIInChI=1S/C21H15FN2O4/c1-13-2-9-19-23-16(10-20(25)24(19)11-13)12-27-21(26)18-8-7-17(28-18)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3
InChIKeyXPHSFKNCONTADK-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.76
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate (PubChem CID 8675402) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
PubChem CID8675402
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(-c4ccc(F)cc4)o3)cc(=O)n2c1
InChIInChI=1S/C21H15FN2O4/c1-13-2-9-19-23-16(10-20(25)24(19)11-13)12-27-21(26)18-8-7-17(28-18)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3
InChIKeyXPHSFKNCONTADK-UHFFFAOYSA-N
XLogP3.76
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate (CID 8675402) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate is Cc1ccc2nc(COC(=O)c3ccc(-c4ccc(F)cc4)o3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate?
The InChIKey is XPHSFKNCONTADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c1-13-2-9-19-23-16(10-20(25)24(19)11-13)12-27-21(26)18-8-7-17(28-18)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8675402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).