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

C19H17BrN2O4 — CID 42971827

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN2O4/c1-2-13-3-6-16(7-4-13)25-12-19(24)26-11-15-9-18(23)22-10-14(20)5-8-17(22)21-15/h3-10H,2,11-12H2,1H3
InChIKeyRLZCZHAESFTEKS-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.14
Rot. Bonds6

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate (PubChem CID 42971827) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
PubChem CID42971827
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN2O4/c1-2-13-3-6-16(7-4-13)25-12-19(24)26-11-15-9-18(23)22-10-14(20)5-8-17(22)21-15/h3-10H,2,11-12H2,1H3
InChIKeyRLZCZHAESFTEKS-UHFFFAOYSA-N
XLogP3.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853383
(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 4-(methoxymethyl)benzoate
CID 7587753
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726
7-bromo-2-[(4-chlorophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2385146
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate
CID 55775131
(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 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 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 2-hydroxy-4-methylbenzoate
CID 2629506

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate (CID 42971827) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate?
The InChIKey is RLZCZHAESFTEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-2-13-3-6-16(7-4-13)25-12-19(24)26-11-15-9-18(23)22-10-14(20)5-8-17(22)21-15/h3-10H,2,11-12H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate has a molecular weight of 417.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 42971827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).