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

C18H21BrN2O3 — CID 8815652

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H21BrN2O3/c19-14-7-8-16-20-15(10-17(22)21(16)11-14)12-24-18(23)9-6-13-4-2-1-3-5-13/h7-8,10-11,13H,1-6,9,12H2
InChIKeyMGARAPOKNXXCFQ-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.86
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate (PubChem CID 8815652) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
PubChem CID8815652
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H21BrN2O3/c19-14-7-8-16-20-15(10-17(22)21(16)11-14)12-24-18(23)9-6-13-4-2-1-3-5-13/h7-8,10-11,13H,1-6,9,12H2
InChIKeyMGARAPOKNXXCFQ-UHFFFAOYSA-N
XLogP3.86
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430937
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2430939
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
(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-naphthalen-2-ylsulfanylacetate
CID 3903979
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
CID 42971827
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 4782634
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98292448
(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 3-fluorobenzoate
CID 2715433

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate (CID 8815652) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate?
The InChIKey is MGARAPOKNXXCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c19-14-7-8-16-20-15(10-17(22)21(16)11-14)12-24-18(23)9-6-13-4-2-1-3-5-13/h7-8,10-11,13H,1-6,9,12H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate has a molecular weight of 393.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate is sourced from PubChem (CID 8815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).