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

C21H17BrN2O5 — CID 2662972

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12
InChIInChI=1S/C21H17BrN2O5/c1-2-27-12-16-15-5-3-4-6-17(15)29-20(16)21(26)28-11-14-9-19(25)24-10-13(22)7-8-18(24)23-14/h3-10H,2,11-12H2,1H3
InChIKeyPAYIXQKUXGMXHL-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.10
Rot. Bonds6

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2662972) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2662972
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12
InChIInChI=1S/C21H17BrN2O5/c1-2-27-12-16-15-5-3-4-6-17(15)29-20(16)21(26)28-11-14-9-19(25)24-10-13(22)7-8-18(24)23-14/h3-10H,2,11-12H2,1H3
InChIKeyPAYIXQKUXGMXHL-UHFFFAOYSA-N
XLogP4.10
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18203433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 2715449
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16570435
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096
(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-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-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 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2479490
(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 2-hydroxy-5-methoxybenzoate
CID 7429726

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 2662972) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is PAYIXQKUXGMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-2-27-12-16-15-5-3-4-6-17(15)29-20(16)21(26)28-11-14-9-19(25)24-10-13(22)7-8-18(24)23-14/h3-10H,2,11-12H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 457.28 g/mol, XLogP of 4.10, 6 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-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2662972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).