(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C20H15BrN4O5 — CID 47004096

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C20H15BrN4O5/c21-12-5-6-16-22-13(9-17(27)24(16)10-12)11-30-20(29)18-14-3-1-2-4-15(14)19(28)25(23-18)7-8-26/h1-6,9-10,26H,7-8,11H2
InChIKeyNWKLISRXUVKZKR-UHFFFAOYSA-N
MW471.27 g/mol
LogP1.52
Rot. Bonds5

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 47004096) has the molecular formula C20H15BrN4O5 and a molecular weight of 471.27 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID47004096
Molecular FormulaC20H15BrN4O5
Molecular Weight471.27 g/mol
Exact Mass470.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C20H15BrN4O5/c21-12-5-6-16-22-13(9-17(27)24(16)10-12)11-30-20(29)18-14-3-1-2-4-15(14)19(28)25(23-18)7-8-26/h1-6,9-10,26H,7-8,11H2
InChIKeyNWKLISRXUVKZKR-UHFFFAOYSA-N
XLogP1.52
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7681278
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 2715449
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900
(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 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2479490
(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-naphthalen-2-ylsulfanylacetate
CID 3903979
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2662972
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2430455
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7587753

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 47004096) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1nn(CCO)c(=O)c2ccccc12.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is NWKLISRXUVKZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O5/c21-12-5-6-16-22-13(9-17(27)24(16)10-12)11-30-20(29)18-14-3-1-2-4-15(14)19(28)25(23-18)7-8-26/h1-6,9-10,26H,7-8,11H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 471.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 47004096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).