(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate

C21H15BrN2O3S — CID 3903979

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(CSc1ccc2ccccc2c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C21H15BrN2O3S/c22-16-6-8-19-23-17(10-20(25)24(19)11-16)12-27-21(26)13-28-18-7-5-14-3-1-2-4-15(14)9-18/h1-11H,12-13H2
InChIKeyPROBQBJCLXAXAV-UHFFFAOYSA-N
MW455.33 g/mol
LogP4.45
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate (PubChem CID 3903979) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
PubChem CID3903979
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(CSc1ccc2ccccc2c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C21H15BrN2O3S/c22-16-6-8-19-23-17(10-20(25)24(19)11-16)12-27-21(26)13-28-18-7-5-14-3-1-2-4-15(14)9-18/h1-11H,12-13H2
InChIKeyPROBQBJCLXAXAV-UHFFFAOYSA-N
XLogP4.45
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011323
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853383
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430937
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
CID 42971827
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430939
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 4782634
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
CID 8815652
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2715439
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate (CID 3903979) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate is O=C(CSc1ccc2ccccc2c1)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is PROBQBJCLXAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c22-16-6-8-19-23-17(10-20(25)24(19)11-16)12-27-21(26)13-28-18-7-5-14-3-1-2-4-15(14)9-18/h1-11H,12-13H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 455.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 3903979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).