(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate

C18H15BrN2O5 — CID 2079071

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN2O5/c1-24-13-4-3-5-14(25-2)17(13)18(23)26-10-12-8-16(22)21-9-11(19)6-7-15(21)20-12/h3-9H,10H2,1-2H3
InChIKeyHMJZTVPWVHZNOC-UHFFFAOYSA-N
MW419.23 g/mol
LogP2.83
Rot. Bonds5

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate (PubChem CID 2079071) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate
PubChem CID2079071
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H15BrN2O5/c1-24-13-4-3-5-14(25-2)17(13)18(23)26-10-12-8-16(22)21-9-11(19)6-7-15(21)20-12/h3-9H,10H2,1-2H3
InChIKeyHMJZTVPWVHZNOC-UHFFFAOYSA-N
XLogP2.83
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate (CID 2079071) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate?
The InChIKey is HMJZTVPWVHZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-24-13-4-3-5-14(25-2)17(13)18(23)26-10-12-8-16(22)21-9-11(19)6-7-15(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 2,6-dimethoxybenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate has a molecular weight of 419.23 g/mol, XLogP of 2.83, 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 2,6-dimethoxybenzoate is sourced from PubChem (CID 2079071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).