(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate

C17H13FN2O3 — CID 7678801

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n2c1
InChIInChI=1S/C17H13FN2O3/c1-11-2-7-15-19-14(8-16(21)20(15)9-11)10-23-17(22)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3
InChIKeyYTFNTUWCQOHKFS-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.50
Rot. Bonds3

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate (PubChem CID 7678801) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
PubChem CID7678801
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n2c1
InChIInChI=1S/C17H13FN2O3/c1-11-2-7-15-19-14(8-16(21)20(15)9-11)10-23-17(22)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3
InChIKeyYTFNTUWCQOHKFS-UHFFFAOYSA-N
XLogP2.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate (CID 7678801) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate is Cc1ccc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
The InChIKey is YTFNTUWCQOHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-11-2-7-15-19-14(8-16(21)20(15)9-11)10-23-17(22)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate has a molecular weight of 312.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 7678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).