(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate

C17H13BrN2O5 — CID 7429726

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H13BrN2O5/c1-24-12-3-4-14(21)13(7-12)17(23)25-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8,21H,9H2,1H3
InChIKeySXEFQLWWVMPQTK-UHFFFAOYSA-N
MW405.20 g/mol
LogP2.53
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate (PubChem CID 7429726) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
PubChem CID7429726
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H13BrN2O5/c1-24-12-3-4-14(21)13(7-12)17(23)25-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8,21H,9H2,1H3
InChIKeySXEFQLWWVMPQTK-UHFFFAOYSA-N
XLogP2.53
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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 2-(4-methoxyphenyl)acetate
CID 8011323
(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-(methoxymethyl)benzoate
CID 7587753
(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 3-methoxy-4-propoxybenzoate
CID 4787099
(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-[4-(trifluoromethyl)phenyl]benzoate
CID 2430455
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate (CID 7429726) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate?
The InChIKey is SXEFQLWWVMPQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-24-12-3-4-14(21)13(7-12)17(23)25-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8,21H,9H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate has a molecular weight of 405.20 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 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-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7429726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).