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

C18H15BrN2O4S — CID 2715439

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN2O4S/c1-24-15-8-13(26-2)4-5-14(15)18(23)25-10-12-7-17(22)21-9-11(19)3-6-16(21)20-12/h3-9H,10H2,1-2H3
InChIKeyBBWLTDKPBKGZJO-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.54
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2715439) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2715439
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN2O4S/c1-24-15-8-13(26-2)4-5-14(15)18(23)25-10-12-7-17(22)21-9-11(19)3-6-16(21)20-12/h3-9H,10H2,1-2H3
InChIKeyBBWLTDKPBKGZJO-UHFFFAOYSA-N
XLogP3.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7587753
(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-methylsulfanylbenzoate
CID 18203514
(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 6-methylpyridine-3-carboxylate
CID 47018900
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 3903979
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2430455
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate (CID 2715439) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is BBWLTDKPBKGZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-24-15-8-13(26-2)4-5-14(15)18(23)25-10-12-7-17(22)21-9-11(19)3-6-16(21)20-12/h3-9H,10H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 435.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2715439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).