(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate

C20H19BrN2O5 — CID 4787099

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIInChI=1S/C20H19BrN2O5/c1-3-8-27-16-6-4-13(9-17(16)26-2)20(25)28-12-15-10-19(24)23-11-14(21)5-7-18(23)22-15/h4-7,9-11H,3,8,12H2,1-2H3
InChIKeyBIOOELFXOUZFIW-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.61
Rot. Bonds7

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate (PubChem CID 4787099) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
PubChem CID4787099
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIInChI=1S/C20H19BrN2O5/c1-3-8-27-16-6-4-13(9-17(16)26-2)20(25)28-12-15-10-19(24)23-11-14(21)5-7-18(23)22-15/h4-7,9-11H,3,8,12H2,1-2H3
InChIKeyBIOOELFXOUZFIW-UHFFFAOYSA-N
XLogP3.61
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55405276
(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 6-methylpyridine-3-carboxylate
CID 47018900
(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-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2102229
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8536051
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 55460240
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
CID 16543088
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2078745

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate (CID 4787099) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate?
The InChIKey is BIOOELFXOUZFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-3-8-27-16-6-4-13(9-17(16)26-2)20(25)28-12-15-10-19(24)23-11-14(21)5-7-18(23)22-15/h4-7,9-11H,3,8,12H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate has a molecular weight of 447.29 g/mol, XLogP of 3.61, 7 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 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 4787099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).