(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate

C16H10ClFN2O3 — CID 18199866

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cccc(F)c1
InChIInChI=1S/C16H10ClFN2O3/c17-11-4-5-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-2-1-3-12(18)6-10/h1-8H,9H2
InChIKeyXBRDTMQOYWGWMP-UHFFFAOYSA-N
MW332.72 g/mol
LogP2.84
Rot. Bonds3

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate (PubChem CID 18199866) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
PubChem CID18199866
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cccc(F)c1
InChIInChI=1S/C16H10ClFN2O3/c17-11-4-5-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-2-1-3-12(18)6-10/h1-8H,9H2
InChIKeyXBRDTMQOYWGWMP-UHFFFAOYSA-N
XLogP2.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
CID 46610956
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 43032422

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate (CID 18199866) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cccc(F)c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate?
The InChIKey is XBRDTMQOYWGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-11-4-5-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-2-1-3-12(18)6-10/h1-8H,9H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate has a molecular weight of 332.72 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate is sourced from PubChem (CID 18199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).